(3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

C15H23N5OS — CID 42202441

IUPAC(3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCC[C@H]1Sc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C15H23N5OS/c21-13-12(5-1-2-8-16-13)22-15-18-17-14(19-9-3-4-10-19)20(15)11-6-7-11/h11-12H,1-10H2,(H,16,21)/t12-/m1/s1
InChIKeyPUXYTEYJDDYKPJ-GFCCVEGCSA-N
MW321.45 g/mol
LogP1.97
Rot. Bonds4

About (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

(3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 42202441) has the molecular formula C15H23N5OS and a molecular weight of 321.45 g/mol. Its IUPAC name is (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID42202441
Molecular FormulaC15H23N5OS
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name(3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCC[C@H]1Sc1nnc(N2CCCC2)n1C1CC1
InChIInChI=1S/C15H23N5OS/c21-13-12(5-1-2-8-16-13)22-15-18-17-14(19-9-3-4-10-19)20(15)11-6-7-11/h11-12H,1-10H2,(H,16,21)/t12-/m1/s1
InChIKeyPUXYTEYJDDYKPJ-GFCCVEGCSA-N
XLogP1.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 42202441) is (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is O=C1NCCCC[C@H]1Sc1nnc(N2CCCC2)n1C1CC1.
What is the InChIKey of (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is PUXYTEYJDDYKPJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23N5OS/c21-13-12(5-1-2-8-16-13)22-15-18-17-14(19-9-3-4-10-19)20(15)11-6-7-11/h11-12H,1-10H2,(H,16,21)/t12-/m1/s1.
What are the key properties of (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
(3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 321.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 42202441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).