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

C12H14N4O3S — CID 97428929

IUPAC(2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2nc3c(s2)C(=O)NCCC3)N1
InChIInChI=1S/C12H14N4O3S/c17-8-4-3-7(14-8)10(18)16-12-15-6-2-1-5-13-11(19)9(6)20-12/h7H,1-5H2,(H,13,19)(H,14,17)(H,15,16,18)/t7-/m0/s1
InChIKeyJWJRIDFAKKBZDZ-ZETCQYMHSA-N
MW294.34 g/mol
LogP0.04
Rot. Bonds2

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

(2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide (PubChem CID 97428929) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is (2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide
PubChem CID97428929
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name(2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2nc3c(s2)C(=O)NCCC3)N1
InChIInChI=1S/C12H14N4O3S/c17-8-4-3-7(14-8)10(18)16-12-15-6-2-1-5-13-11(19)9(6)20-12/h7H,1-5H2,(H,13,19)(H,14,17)(H,15,16,18)/t7-/m0/s1
InChIKeyJWJRIDFAKKBZDZ-ZETCQYMHSA-N
XLogP0.04
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide (CID 97428929) is (2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide is O=C1CC[C@@H](C(=O)Nc2nc3c(s2)C(=O)NCCC3)N1.
What is the InChIKey of (2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is JWJRIDFAKKBZDZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-8-4-3-7(14-8)10(18)16-12-15-6-2-1-5-13-11(19)9(6)20-12/h7H,1-5H2,(H,13,19)(H,14,17)(H,15,16,18)/t7-/m0/s1.
What are the key properties of (2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide?
(2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 294.34 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 97428929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).