N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide

C34H30N6O3S2 — CID 25142358

IUPACN-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
SMILESO=C(N[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1
InChIInChI=1S/C34H30N6O3S2/c41-30(25-14-8-7-13-24(25)27-20-40-17-18-44-34(40)38-27)36-23-15-16-26-28(19-23)45-33(37-26)32(43)39-29(21-9-3-1-4-10-21)31(42)35-22-11-5-2-6-12-22/h1,3-4,7-10,13-20,22,29H,2,5-6,11-12H2,(H,35,42)(H,36,41)(H,39,43)/t29-/m0/s1
InChIKeyPYHPWMGTOVCWDE-LJAQVGFWSA-N
MW634.79 g/mol
LogP6.84
Rot. Bonds8

About N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide (PubChem CID 25142358) has the molecular formula C34H30N6O3S2 and a molecular weight of 634.79 g/mol. Its IUPAC name is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
PubChem CID25142358
Molecular FormulaC34H30N6O3S2
Molecular Weight634.79 g/mol
Exact Mass634.18
IUPAC NameN-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
SMILESO=C(N[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1
InChIInChI=1S/C34H30N6O3S2/c41-30(25-14-8-7-13-24(25)27-20-40-17-18-44-34(40)38-27)36-23-15-16-26-28(19-23)45-33(37-26)32(43)39-29(21-9-3-1-4-10-21)31(42)35-22-11-5-2-6-12-22/h1,3-4,7-10,13-20,22,29H,2,5-6,11-12H2,(H,35,42)(H,36,41)(H,39,43)/t29-/m0/s1
InChIKeyPYHPWMGTOVCWDE-LJAQVGFWSA-N
XLogP6.84
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide (CID 25142358) is N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide is O=C(N[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1nc2ccc(NC(=O)c3ccccc3-c3cn4ccsc4n3)cc2s1.
What is the InChIKey of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
The InChIKey is PYHPWMGTOVCWDE-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H30N6O3S2/c41-30(25-14-8-7-13-24(25)27-20-40-17-18-44-34(40)38-27)36-23-15-16-26-28(19-23)45-33(37-26)32(43)39-29(21-9-3-1-4-10-21)31(42)35-22-11-5-2-6-12-22/h1,3-4,7-10,13-20,22,29H,2,5-6,11-12H2,(H,35,42)(H,36,41)(H,39,43)/t29-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide?
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide has a molecular weight of 634.79 g/mol, XLogP of 6.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-6-[(2-imidazo[2,1-b][1,3]thiazol-6-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25142358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).