N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate

C97H109FN24O25S7 — CID 157419466

About N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate

N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate (PubChem CID 157419466) has the molecular formula C97H109FN24O25S7 and a molecular weight of 2254.55 g/mol. Its IUPAC name is N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate
• PubChem CID: 157419466
• Molecular Formula: C97H109FN24O25S7
• Molecular Weight: 2254.55 g/mol
• Exact Mass: 2252.60
• IUPAC Name: N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate
• SMILES: C=S1(=O)CCN(C(=O)Nc2cc(C(=O)Nc3sccc3C(O)NC(=O)OCC)ccn2)CC1.CCOC(=O)NC(=O)c1ccsc1CC(=O)c1ccnc(NC(=O)CN2CCOCC2)c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccnc(NC(=O)N2CCN(C)CC2)c1.CN(C)C(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.O=C(NC(=O)c1ccsc1NC(=O)c1ccnc(NC(=O)N2CCCCC2)c1)OCCF
• InChI: InChI=1S/C21H24N4O6S.C20H22FN5O5S.C20H24N6O5S.C20H25N5O6S2.C16H14N4O3S2/c1-2-31-21(29)24-20(28)15-4-10-32-17(15)12-16(26)14-3-5-22-18(11-14)23-19(27)13-25-6-8-30-9-7-25;21-6-10-31-20(30)25-17(28)14-5-11-32-18(14)24-16(27)13-4-7-22-15(12-13)23-19(29)26-8-2-1-3-9-26;1-3-31-20(30)24-17(28)14-5-11-32-18(14)23-16(27)13-4-6-21-15(12-13)22-19(29)26-9-7-25(2)8-10-26;1-3-31-20(29)24-17(27)14-5-9-32-18(14)23-16(26)13-4-6-21-15(12-13)22-19(28)25-7-10-33(2,30)11-8-25;1-20(2)16(23)19-12(21)9-7-8-24-14(9)18-13(22)15-17-10-5-3-4-6-11(10)25-15/h3-5,10-11H,2,6-9,12-13H2,1H3,(H,22,23,27)(H,24,28,29);4-5,7,11-12H,1-3,6,8-10H2,(H,24,27)(H,22,23,29)(H,25,28,30);4-6,11-12H,3,7-10H2,1-2H3,(H,23,27)(H,21,22,29)(H,24,28,30);4-6,9,12,17,27H,2-3,7-8,10-11H2,1H3,(H,23,26)(H,24,29)(H,21,22,28);3-8H,1-2H3,(H,18,22)(H,19,21,23)
• InChIKey: BPFSSDMNJWJFPA-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 630.99 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.55
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate?

The IUPAC name of N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate (CID 157419466) is N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate.

What is the SMILES notation for N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate?

The canonical SMILES for N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate is C=S1(=O)CCN(C(=O)Nc2cc(C(=O)Nc3sccc3C(O)NC(=O)OCC)ccn2)CC1.CCOC(=O)NC(=O)c1ccsc1CC(=O)c1ccnc(NC(=O)CN2CCOCC2)c1.CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccnc(NC(=O)N2CCN(C)CC2)c1.CN(C)C(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1.O=C(NC(=O)c1ccsc1NC(=O)c1ccnc(NC(=O)N2CCCCC2)c1)OCCF.

What is the InChIKey of N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate?

The InChIKey is BPFSSDMNJWJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S.C20H22FN5O5S.C20H24N6O5S.C20H25N5O6S2.C16H14N4O3S2/c1-2-31-21(29)24-20(28)15-4-10-32-17(15)12-16(26)14-3-5-22-18(11-14)23-19(27)13-25-6-8-30-9-7-25;21-6-10-31-20(30)25-17(28)14-5-11-32-18(14)24-16(27)13-4-7-22-15(12-13)23-19(29)26-8-2-1-3-9-26;1-3-31-20(30)24-17(28)14-5-11-32-18(14)23-16(27)13-4-6-21-15(12-13)22-19(29)26-9-7-25(2)8-10-26;1-3-31-20(29)24-17(27)14-5-9-32-18(14)23-16(26)13-4-6-21-15(12-13)22-19(28)25-7-10-33(2,30)11-8-25;1-20(2)16(23)19-12(21)9-7-8-24-14(9)18-13(22)15-17-10-5-3-4-6-11(10)25-15/h3-5,10-11H,2,6-9,12-13H2,1H3,(H,22,23,27)(H,24,28,29);4-5,7,11-12H,1-3,6,8-10H2,(H,24,27)(H,22,23,29)(H,25,28,30);4-6,11-12H,3,7-10H2,1-2H3,(H,23,27)(H,21,22,29)(H,24,28,30);4-6,9,12,17,27H,2-3,7-8,10-11H2,1H3,(H,23,26)(H,24,29)(H,21,22,28);3-8H,1-2H3,(H,18,22)(H,19,21,23).

What are the key properties of N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate?

N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate has a molecular weight of 2254.55 g/mol, XLogP of 11.75, 28 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylcarbamoylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-2-carboxamide;ethyl N-[hydroxy-[2-[[2-[(1-methylidene-1-oxo-1,4-thiazinane-4-carbonyl)amino]pyridine-4-carbonyl]amino]thiophen-3-yl]methyl]carbamate;ethyl N-[2-[[2-[(4-methylpiperazine-1-carbonyl)amino]pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate;ethyl N-[2-[2-[2-[(2-morpholin-4-ylacetyl)amino]-4-pyridinyl]-2-oxoethyl]thiophene-3-carbonyl]carbamate;2-fluoroethyl N-[2-[[2-(piperidine-1-carbonylamino)pyridine-4-carbonyl]amino]thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 157419466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).