N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide

C37H29FN6O3S2 — CID 25142357

IUPACN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
SMILESCc1csc2nc(-c3ccccc3C(=O)Nc3ccc4nc(C(=O)N[C@H](C(=O)N(C)Cc5ccc(F)cc5)c5ccccc5)sc4c3)cn12
InChIInChI=1S/C37H29FN6O3S2/c1-22-21-48-37-41-30(20-44(22)37)27-10-6-7-11-28(27)33(45)39-26-16-17-29-31(18-26)49-35(40-29)34(46)42-32(24-8-4-3-5-9-24)36(47)43(2)19-23-12-14-25(38)15-13-23/h3-18,20-21,32H,19H2,1-2H3,(H,39,45)(H,42,46)/t32-/m0/s1
InChIKeyTXSMUNJEBIHRPY-YTTGMZPUSA-N
MW688.81 g/mol
LogP7.50
Rot. Bonds9

About N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide (PubChem CID 25142357) has the molecular formula C37H29FN6O3S2 and a molecular weight of 688.81 g/mol. Its IUPAC name is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
PubChem CID25142357
Molecular FormulaC37H29FN6O3S2
Molecular Weight688.81 g/mol
Exact Mass688.17
IUPAC NameN-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
SMILESCc1csc2nc(-c3ccccc3C(=O)Nc3ccc4nc(C(=O)N[C@H](C(=O)N(C)Cc5ccc(F)cc5)c5ccccc5)sc4c3)cn12
InChIInChI=1S/C37H29FN6O3S2/c1-22-21-48-37-41-30(20-44(22)37)27-10-6-7-11-28(27)33(45)39-26-16-17-29-31(18-26)49-35(40-29)34(46)42-32(24-8-4-3-5-9-24)36(47)43(2)19-23-12-14-25(38)15-13-23/h3-18,20-21,32H,19H2,1-2H3,(H,39,45)(H,42,46)/t32-/m0/s1
InChIKeyTXSMUNJEBIHRPY-YTTGMZPUSA-N
XLogP7.50
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide (CID 25142357) is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide is Cc1csc2nc(-c3ccccc3C(=O)Nc3ccc4nc(C(=O)N[C@H](C(=O)N(C)Cc5ccc(F)cc5)c5ccccc5)sc4c3)cn12.
What is the InChIKey of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
The InChIKey is TXSMUNJEBIHRPY-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H29FN6O3S2/c1-22-21-48-37-41-30(20-44(22)37)27-10-6-7-11-28(27)33(45)39-26-16-17-29-31(18-26)49-35(40-29)34(46)42-32(24-8-4-3-5-9-24)36(47)43(2)19-23-12-14-25(38)15-13-23/h3-18,20-21,32H,19H2,1-2H3,(H,39,45)(H,42,46)/t32-/m0/s1.
What are the key properties of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide?
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 688.81 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25142357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).