(1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide

C14H17N3O2S — CID 99903641

IUPAC(1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide
SMILESO=C1NCCCc2nc(NC(=O)[C@@H]3CC=CCC3)sc21
InChIInChI=1S/C14H17N3O2S/c18-12(9-5-2-1-3-6-9)17-14-16-10-7-4-8-15-13(19)11(10)20-14/h1-2,9H,3-8H2,(H,15,19)(H,16,17,18)/t9-/m1/s1
InChIKeyCIOYTSVTVXWPRO-SECBINFHSA-N
MW291.38 g/mol
LogP2.11
Rot. Bonds2

About (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide

(1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 99903641) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide
PubChem CID99903641
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide
SMILESO=C1NCCCc2nc(NC(=O)[C@@H]3CC=CCC3)sc21
InChIInChI=1S/C14H17N3O2S/c18-12(9-5-2-1-3-6-9)17-14-16-10-7-4-8-15-13(19)11(10)20-14/h1-2,9H,3-8H2,(H,15,19)(H,16,17,18)/t9-/m1/s1
InChIKeyCIOYTSVTVXWPRO-SECBINFHSA-N
XLogP2.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide (CID 99903641) is (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide is O=C1NCCCc2nc(NC(=O)[C@@H]3CC=CCC3)sc21.
What is the InChIKey of (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide?
The InChIKey is CIOYTSVTVXWPRO-SECBINFHSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-12(9-5-2-1-3-6-9)17-14-16-10-7-4-8-15-13(19)11(10)20-14/h1-2,9H,3-8H2,(H,15,19)(H,16,17,18)/t9-/m1/s1.
What are the key properties of (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide?
(1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 99903641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).