(3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide

C10H13N3O2S2 — CID 95986515

IUPAC(3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1cnc(NC(=O)[C@@H]2CSCCC(=O)N2)s1
InChIInChI=1S/C10H13N3O2S2/c1-6-4-11-10(17-6)13-9(15)7-5-16-3-2-8(14)12-7/h4,7H,2-3,5H2,1H3,(H,12,14)(H,11,13,15)/t7-/m0/s1
InChIKeyBQQYSRDYPSAZOP-ZETCQYMHSA-N
MW271.37 g/mol
LogP1.01
Rot. Bonds2

About (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide

(3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 95986515) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID95986515
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name(3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1cnc(NC(=O)[C@@H]2CSCCC(=O)N2)s1
InChIInChI=1S/C10H13N3O2S2/c1-6-4-11-10(17-6)13-9(15)7-5-16-3-2-8(14)12-7/h4,7H,2-3,5H2,1H3,(H,12,14)(H,11,13,15)/t7-/m0/s1
InChIKeyBQQYSRDYPSAZOP-ZETCQYMHSA-N
XLogP1.01
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 3229459
2-(4-ethylpiperazin-1-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 3229474
2,2-dimethyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
CID 16293434
N-(5-methyl-1,3-thiazol-2-yl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 52897212
(4S)-N-(5-methyl-1,3-thiazol-2-yl)-2-oxoimidazolidine-4-carboxamide
CID 164629686
N-(5-methyl-1,3-thiazol-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924456
N-[2-(dimethylamino)ethyl]-N'-[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxamide
CID 100768006
2-amino-3,3,3-trifluoro-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 121623623
(2S)-N,N-dimethyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanamide
CID 133509681
N-ethyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]acetamide
CID 133522159
N-propyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]acetamide
CID 133522163
2-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-N-propan-2-ylacetamide
CID 133522181

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 95986515) is (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide is Cc1cnc(NC(=O)[C@@H]2CSCCC(=O)N2)s1.
What is the InChIKey of (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is BQQYSRDYPSAZOP-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-6-4-11-10(17-6)13-9(15)7-5-16-3-2-8(14)12-7/h4,7H,2-3,5H2,1H3,(H,12,14)(H,11,13,15)/t7-/m0/s1.
What are the key properties of (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 271.37 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).