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

C19H17ClN6O2S2 — CID 55540841

IUPAC2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1CCC(N)=O)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17ClN6O2S2/c1-11(18(28)23-13-5-4-12(10-21)14(20)9-13)30-19-25-24-17(15-3-2-8-29-15)26(19)7-6-16(22)27/h2-5,8-9,11H,6-7H2,1H3,(H2,22,27)(H,23,28)
InChIKeyOVHDJECXBNDZAV-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.53
Rot. Bonds8

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

2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide (PubChem CID 55540841) has the molecular formula C19H17ClN6O2S2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
PubChem CID55540841
Molecular FormulaC19H17ClN6O2S2
Molecular Weight460.97 g/mol
Exact Mass460.05
IUPAC Name2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccs2)n1CCC(N)=O)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17ClN6O2S2/c1-11(18(28)23-13-5-4-12(10-21)14(20)9-13)30-19-25-24-17(15-3-2-8-29-15)26(19)7-6-16(22)27/h2-5,8-9,11H,6-7H2,1H3,(H2,22,27)(H,23,28)
InChIKeyOVHDJECXBNDZAV-UHFFFAOYSA-N
XLogP3.53
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 9308809
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
ethyl 2-[5-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387748
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78655209
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-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 18289186
N-(3-acetylphenyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42884961
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide
CID 43015200
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618194
N-(3-chloro-4-cyanophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 24520288
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014713

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-(3-chloro-4-cyanophenyl)propanamide?
The IUPAC name of 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) is 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)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-(3-chloro-4-cyanophenyl)propanamide?
The canonical SMILES for 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide is CC(Sc1nnc(-c2cccs2)n1CCC(N)=O)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide?
The InChIKey is OVHDJECXBNDZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2S2/c1-11(18(28)23-13-5-4-12(10-21)14(20)9-13)30-19-25-24-17(15-3-2-8-29-15)26(19)7-6-16(22)27/h2-5,8-9,11H,6-7H2,1H3,(H2,22,27)(H,23,28).
What are the key properties of 2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide?
2-[[4-(3-amino-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-cyanophenyl)propanamide has a molecular weight of 460.97 g/mol, XLogP of 3.53, 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-(3-chloro-4-cyanophenyl)propanamide is sourced from PubChem (CID 55540841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).