5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide

C23H25FN6O3S — CID 146450440

IUPAC5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCc4nc(N)sc4C3)n(C)c2C)cnc1F
InChIInChI=1S/C23H25FN6O3S/c1-10-7-14(9-26-20(10)24)28-21(32)17-11(2)18(30(4)12(17)3)19(31)22(33)27-13-5-6-15-16(8-13)34-23(25)29-15/h7,9,13H,5-6,8H2,1-4H3,(H2,25,29)(H,27,33)(H,28,32)/t13-/m0/s1
InChIKeyBXDCCFITZDNQHT-ZDUSSCGKSA-N
MW484.56 g/mol
LogP2.63
Rot. Bonds5

About 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide

5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146450440) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID146450440
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCc4nc(N)sc4C3)n(C)c2C)cnc1F
InChIInChI=1S/C23H25FN6O3S/c1-10-7-14(9-26-20(10)24)28-21(32)17-11(2)18(30(4)12(17)3)19(31)22(33)27-13-5-6-15-16(8-13)34-23(25)29-15/h7,9,13H,5-6,8H2,1-4H3,(H2,25,29)(H,27,33)(H,28,32)/t13-/m0/s1
InChIKeyBXDCCFITZDNQHT-ZDUSSCGKSA-N
XLogP2.63
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide with MolForge

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Related Compounds

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158564407
N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450055
5-[2-[[4-amino-3-(methylamino)cyclohex-3-en-1-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 156753533
N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethyl-5-[2-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146450436
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(thian-4-ylamino)acetyl]pyrrole-3-carboxamide
CID 146450371
ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide;N-(2-fluoro-4-pyridinyl)-1,2,4-trimethyl-5-[2-oxo-2-(3-tricyclo[3.3.1.03,7]nonanylamino)acetyl]pyrrole-3-carboxamide
CID 161408491
N-(4-fluoro-3-methylphenyl)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1S,3R)-3-methylcyclopentyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 157283710
N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-4-fluorobenzamide
CID 110867709
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 138003509
5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450578
N-[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide
CID 86312812

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide (CID 146450440) is 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCc4nc(N)sc4C3)n(C)c2C)cnc1F.
What is the InChIKey of 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The InChIKey is BXDCCFITZDNQHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-10-7-14(9-26-20(10)24)28-21(32)17-11(2)18(30(4)12(17)3)19(31)22(33)27-13-5-6-15-16(8-13)34-23(25)29-15/h7,9,13H,5-6,8H2,1-4H3,(H2,25,29)(H,27,33)(H,28,32)/t13-/m0/s1.
What are the key properties of 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide?
5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]-2-oxoacetyl]-N-(6-fluoro-5-methyl-3-pyridinyl)-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).