2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide

C17H17ClN6O2S2 — CID 55540742

IUPAC2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1CCC(N)=O)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H17ClN6O2S2/c1-10(16(26)21-11-4-2-7-20-14(11)18)28-17-23-22-15(12-5-3-9-27-12)24(17)8-6-13(19)25/h2-5,7,9-10H,6,8H2,1H3,(H2,19,25)(H,21,26)
InChIKeyDZCSDMAMXVYELO-UHFFFAOYSA-N
MW436.95 g/mol
LogP3.05
Rot. Bonds8

About 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide

2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide (PubChem CID 55540742) has the molecular formula C17H17ClN6O2S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
PubChem CID55540742
Molecular FormulaC17H17ClN6O2S2
Molecular Weight436.95 g/mol
Exact Mass436.05
IUPAC Name2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1CCC(N)=O)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C17H17ClN6O2S2/c1-10(16(26)21-11-4-2-7-20-14(11)18)28-17-23-22-15(12-5-3-9-27-12)24(17)8-6-13(19)25/h2-5,7,9-10H,6,8H2,1H3,(H2,19,25)(H,21,26)
InChIKeyDZCSDMAMXVYELO-UHFFFAOYSA-N
XLogP3.05
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-chloro-3-pyridinyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9383117
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)propanamide
CID 55540840
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 46510786
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 55540841
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55420581
(2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738039
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 46530223
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2633812
3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18147049
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41052969
N-(2-methylphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112780024
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 46528146

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?
The IUPAC name of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide (CID 55540742) is 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide.
What is the SMILES notation for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?
The canonical SMILES for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide is CC(Sc1nnc(-c2cccs2)n1CCC(N)=O)C(=O)Nc1cccnc1Cl.
What is the InChIKey of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?
The InChIKey is DZCSDMAMXVYELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2S2/c1-10(16(26)21-11-4-2-7-20-14(11)18)28-17-23-22-15(12-5-3-9-27-12)24(17)8-6-13(19)25/h2-5,7,9-10H,6,8H2,1H3,(H2,19,25)(H,21,26).
What are the key properties of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide?
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide has a molecular weight of 436.95 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide is sourced from PubChem (CID 55540742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).