N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide

C22H21N3O3S — CID 138742010

IUPACN-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cc2cc(C(=O)N[C@H]3CSc4ccccc4N(C)C3=O)no2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14-7-9-15(10-8-14)11-16-12-17(24-28-16)21(26)23-18-13-29-20-6-4-3-5-19(20)25(2)22(18)27/h3-10,12,18H,11,13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyULAZMKLPSWJXPC-SFHVURJKSA-N
MW407.50 g/mol
LogP3.44
Rot. Bonds4

About N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide

N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 138742010) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID138742010
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Cc2cc(C(=O)N[C@H]3CSc4ccccc4N(C)C3=O)no2)cc1
InChIInChI=1S/C22H21N3O3S/c1-14-7-9-15(10-8-14)11-16-12-17(24-28-16)21(26)23-18-13-29-20-6-4-3-5-19(20)25(2)22(18)27/h3-10,12,18H,11,13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyULAZMKLPSWJXPC-SFHVURJKSA-N
XLogP3.44
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-N-(5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1,2-oxazole-3-carboxamide
CID 130299194
5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 90345421
5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557093
N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide
CID 130313892
5-benzyl-N-[(3S)-5-methyl-7-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557307
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557299
tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997
5-benzyl-N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146702426
5-benzyl-N-(1-methyl-2-oxo-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-3-yl)-1,2-oxazole-3-carboxamide
CID 130299110
N-[(3S)-7-acetamido-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1,2-oxazole-3-carboxamide;acetyl chloride;N-[(3S)-7-amino-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1,2-oxazole-3-carboxamide
CID 159935582
3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
CID 118557569

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide (CID 138742010) is N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide is Cc1ccc(Cc2cc(C(=O)N[C@H]3CSc4ccccc4N(C)C3=O)no2)cc1.
What is the InChIKey of N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is ULAZMKLPSWJXPC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-7-9-15(10-8-14)11-16-12-17(24-28-16)21(26)23-18-13-29-20-6-4-3-5-19(20)25(2)22(18)27/h3-10,12,18H,11,13H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide?
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138742010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).