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

C10H13N3O2S2 — CID 71798059

IUPACN-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1csc(NC(=O)C2CSCCC(=O)N2)n1
InChIInChI=1S/C10H13N3O2S2/c1-6-4-17-10(11-6)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)
InChIKeyUKCRISKODPGYHO-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.01
Rot. Bonds2

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

N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798059) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798059
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCc1csc(NC(=O)C2CSCCC(=O)N2)n1
InChIInChI=1S/C10H13N3O2S2/c1-6-4-17-10(11-6)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)
InChIKeyUKCRISKODPGYHO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798059) is N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide is Cc1csc(NC(=O)C2CSCCC(=O)N2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is UKCRISKODPGYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-6-4-17-10(11-6)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).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide?
N-(4-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 N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).