tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C47H54N14O6S4 — CID 162231885

About tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 162231885) has the molecular formula C47H54N14O6S4 and a molecular weight of 1039.31 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 162231885
• Molecular Formula: C47H54N14O6S4
• Molecular Weight: 1039.31 g/mol
• Exact Mass: 1038.32
• IUPAC Name: tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: CSc1cccc(NC(=O)Nc2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1.CSc1cccc(NC(=O)Nc2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c1
• InChI: InChI=1S/C26H31N7O4S2.C21H23N7O2S2/c1-26(2,3)37-25(36)33-12-10-32(11-13-33)21-8-9-27-15-19(21)29-22(34)20-16-39-24(30-20)31-23(35)28-17-6-5-7-18(14-17)38-4;1-31-15-4-2-3-14(11-15)24-20(30)27-21-26-17(13-32-21)19(29)25-16-12-23-6-5-18(16)28-9-7-22-8-10-28/h5-9,14-16H,10-13H2,1-4H3,(H,29,34)(H2,28,30,31,35);2-6,11-13,22H,7-10H2,1H3,(H,25,29)(H2,24,26,27,30)
• InChIKey: ZVNPZAHRLTWSBU-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 240.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.31
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 162231885) is tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CSc1cccc(NC(=O)Nc2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)c1.CSc1cccc(NC(=O)Nc2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c1.

What is the InChIKey of tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is ZVNPZAHRLTWSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S2.C21H23N7O2S2/c1-26(2,3)37-25(36)33-12-10-32(11-13-33)21-8-9-27-15-19(21)29-22(34)20-16-39-24(30-20)31-23(35)28-17-6-5-7-18(14-17)38-4;1-31-15-4-2-3-14(11-15)24-20(30)27-21-26-17(13-32-21)19(29)25-16-12-23-6-5-18(16)28-9-7-22-8-10-28/h5-9,14-16H,10-13H2,1-4H3,(H,29,34)(H2,28,30,31,35);2-6,11-13,22H,7-10H2,1H3,(H,25,29)(H2,24,26,27,30).

What are the key properties of tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?

tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 1039.31 g/mol, XLogP of 8.78, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate;2-[(3-methylsulfanylphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162231885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).