2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide

C21H22ClN5O2S2 — CID 41210615

IUPAC2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C21H22ClN5O2S2/c1-12(19(29)24-20-15(17(23)28)10-11-30-20)31-21-26-25-18(14-8-4-5-9-16(14)22)27(21)13-6-2-3-7-13/h4-5,8-13H,2-3,6-7H2,1H3,(H2,23,28)(H,24,29)/t12-/m0/s1
InChIKeySVXAWYFYUKWSRK-LBPRGKRZSA-N
MW476.03 g/mol
LogP4.99
Rot. Bonds7

About 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide

2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide (PubChem CID 41210615) has the molecular formula C21H22ClN5O2S2 and a molecular weight of 476.03 g/mol. Its IUPAC name is 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
PubChem CID41210615
Molecular FormulaC21H22ClN5O2S2
Molecular Weight476.03 g/mol
Exact Mass475.09
IUPAC Name2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C21H22ClN5O2S2/c1-12(19(29)24-20-15(17(23)28)10-11-30-20)31-21-26-25-18(14-8-4-5-9-16(14)22)27(21)13-6-2-3-7-13/h4-5,8-13H,2-3,6-7H2,1H3,(H2,23,28)(H,24,29)/t12-/m0/s1
InChIKeySVXAWYFYUKWSRK-LBPRGKRZSA-N
XLogP4.99
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.03
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 42980688
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CID 40675733
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 42975706
N-(1,3-benzodioxol-5-yl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4884445
N-(benzylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014561
2-[2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 17470986
N-[4-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112774489
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 42976081
1-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55523567
(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40858495
2-[[(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 8739840
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 78457593

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide (CID 41210615) is 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide is C[C@H](Sc1nnc(-c2ccccc2Cl)n1C1CCCC1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
The InChIKey is SVXAWYFYUKWSRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClN5O2S2/c1-12(19(29)24-20-15(17(23)28)10-11-30-20)31-21-26-25-18(14-8-4-5-9-16(14)22)27(21)13-6-2-3-7-13/h4-5,8-13H,2-3,6-7H2,1H3,(H2,23,28)(H,24,29)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide?
2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide has a molecular weight of 476.03 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 41210615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).