(5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

C25H28N4O3S2 — CID 42321973

IUPAC(5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2
InChIInChI=1S/C25H28N4O3S2/c1-3-15(2)9-21(31)29-25-28-19-11-17(12-20(30)23(19)34-25)24(32)26-13-18-14-33-22(27-18)10-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3,(H,26,32)(H,28,29,31)/t15-,17+/m1/s1
InChIKeyHMCFJWCVEWQVQP-WBVHZDCISA-N
MW496.66 g/mol
LogP4.63
Rot. Bonds9

About (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide

(5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (PubChem CID 42321973) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
PubChem CID42321973
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Name(5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
SMILESCC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2
InChIInChI=1S/C25H28N4O3S2/c1-3-15(2)9-21(31)29-25-28-19-11-17(12-20(30)23(19)34-25)24(32)26-13-18-14-33-22(27-18)10-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3,(H,26,32)(H,28,29,31)/t15-,17+/m1/s1
InChIKeyHMCFJWCVEWQVQP-WBVHZDCISA-N
XLogP4.63
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

(5S)-N-methyl-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42320611
(5S)-N-methyl-2-[[(3S)-3-methylpentanoyl]amino]-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42320616
3-methyl-N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-5-phenylpentanamide
CID 86885284
(5R)-7-oxo-2-(3-phenoxypropanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125176155
N-[furan-2-yl(phenyl)methyl]-2-[(2-methoxyacetyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 126463738
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
2-(furan-2-carbonylamino)-7-oxo-N-(3-propan-2-yloxypropyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45169454
N-cyclopentyl-7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 118757381
(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42368181
N-[(5R)-7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 714175
2-(cyclobutanecarbonylamino)-7-oxo-N-prop-2-enyl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45229362
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 154564563

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The IUPAC name of (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide (CID 42321973) is (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is CC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1csc(Cc3ccccc3)n1)C2.
What is the InChIKey of (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
The InChIKey is HMCFJWCVEWQVQP-WBVHZDCISA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-3-15(2)9-21(31)29-25-28-19-11-17(12-20(30)23(19)34-25)24(32)26-13-18-14-33-22(27-18)10-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3,(H,26,32)(H,28,29,31)/t15-,17+/m1/s1.
What are the key properties of (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide?
(5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[[(3R)-3-methylpentanoyl]amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 42321973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).