N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide

C9H14N2O2S — CID 71798067

IUPACN-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NC2CC2)N1
InChIInChI=1S/C9H14N2O2S/c12-8-3-4-14-5-7(11-8)9(13)10-6-1-2-6/h6-7H,1-5H2,(H,10,13)(H,11,12)
InChIKeyWRXWSTHAPQNNAC-UHFFFAOYSA-N
MW214.29 g/mol
LogP-0.11
Rot. Bonds2

About N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide

N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798067) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798067
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC NameN-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NC2CC2)N1
InChIInChI=1S/C9H14N2O2S/c12-8-3-4-14-5-7(11-8)9(13)10-6-1-2-6/h6-7H,1-5H2,(H,10,13)(H,11,12)
InChIKeyWRXWSTHAPQNNAC-UHFFFAOYSA-N
XLogP-0.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798067) is N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSCC(C(=O)NC2CC2)N1.
What is the InChIKey of N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is WRXWSTHAPQNNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c12-8-3-4-14-5-7(11-8)9(13)10-6-1-2-6/h6-7H,1-5H2,(H,10,13)(H,11,12).
What are the key properties of N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide?
N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 214.29 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).