(2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H27N5OS — CID 30179739

IUPAC(2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)NC1CCCC1
InChIInChI=1S/C17H27N5OS/c1-12(15(23)18-13-6-2-3-7-13)24-17-20-19-16(21-10-4-5-11-21)22(17)14-8-9-14/h12-14H,2-11H2,1H3,(H,18,23)/t12-/m0/s1
InChIKeyOMZUCYYKRIXCTR-LBPRGKRZSA-N
MW349.50 g/mol
LogP2.75
Rot. Bonds6

About (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 30179739) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID30179739
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name(2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)NC1CCCC1
InChIInChI=1S/C17H27N5OS/c1-12(15(23)18-13-6-2-3-7-13)24-17-20-19-16(21-10-4-5-11-21)22(17)14-8-9-14/h12-14H,2-11H2,1H3,(H,18,23)/t12-/m0/s1
InChIKeyOMZUCYYKRIXCTR-LBPRGKRZSA-N
XLogP2.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 30179739) is (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is OMZUCYYKRIXCTR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-12(15(23)18-13-6-2-3-7-13)24-17-20-19-16(21-10-4-5-11-21)22(17)14-8-9-14/h12-14H,2-11H2,1H3,(H,18,23)/t12-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 349.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 30179739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).