3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C17H25N5O4S2 — CID 42941057

IUPAC3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCC(=O)N(C2CC2)C2CCS(=O)(=O)C2)n1C1CC1
InChIInChI=1S/C17H25N5O4S2/c18-14(23)5-6-15-19-20-17(22(15)12-3-4-12)27-9-16(24)21(11-1-2-11)13-7-8-28(25,26)10-13/h11-13H,1-10H2,(H2,18,23)
InChIKeyQFGMWYNLQWPONZ-UHFFFAOYSA-N
MW427.55 g/mol
LogP0.30
Rot. Bonds9

About 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 42941057) has the molecular formula C17H25N5O4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID42941057
Molecular FormulaC17H25N5O4S2
Molecular Weight427.55 g/mol
Exact Mass427.13
IUPAC Name3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCC(=O)N(C2CC2)C2CCS(=O)(=O)C2)n1C1CC1
InChIInChI=1S/C17H25N5O4S2/c18-14(23)5-6-15-19-20-17(22(15)12-3-4-12)27-9-16(24)21(11-1-2-11)13-7-8-28(25,26)10-13/h11-13H,1-10H2,(H2,18,23)
InChIKeyQFGMWYNLQWPONZ-UHFFFAOYSA-N
XLogP0.30
TPSA128.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41189710
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41088504
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24501278
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7987445
N-cyclohexyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41322725
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8564551
N-cyclopropyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7702404
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7695804
N-cyclopentyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8724306
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8686003
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41046525
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7700770

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 42941057) is 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCC(=O)N(C2CC2)C2CCS(=O)(=O)C2)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is QFGMWYNLQWPONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S2/c18-14(23)5-6-15-19-20-17(22(15)12-3-4-12)27-9-16(24)21(11-1-2-11)13-7-8-28(25,26)10-13/h11-13H,1-10H2,(H2,18,23).
What are the key properties of 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 427.55 g/mol, XLogP of 0.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 42941057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).