N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C21H29N5O3S — CID 35518548

IUPACN-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc(S[C@@H](C)C(=O)NC3CCCC3)n2C)cc1
InChIInChI=1S/C21H29N5O3S/c1-14(19(27)23-16-6-4-5-7-16)30-21-25-24-18(26(21)2)12-13-22-20(28)15-8-10-17(29-3)11-9-15/h8-11,14,16H,4-7,12-13H2,1-3H3,(H,22,28)(H,23,27)/t14-/m0/s1
InChIKeyUNFLREKABLJCGH-AWEZNQCLSA-N
MW431.56 g/mol
LogP2.34
Rot. Bonds9

About N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 35518548) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
PubChem CID35518548
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc(S[C@@H](C)C(=O)NC3CCCC3)n2C)cc1
InChIInChI=1S/C21H29N5O3S/c1-14(19(27)23-16-6-4-5-7-16)30-21-25-24-18(26(21)2)12-13-22-20(28)15-8-10-17(29-3)11-9-15/h8-11,14,16H,4-7,12-13H2,1-3H3,(H,22,28)(H,23,27)/t14-/m0/s1
InChIKeyUNFLREKABLJCGH-AWEZNQCLSA-N
XLogP2.34
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-[5-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019400
N-cyclopentyl-2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3230536
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42977031
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9308735
N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 18562965
(2R)-N-cyclopentyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7555870
4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40990289
ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387725
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methoxybenzamide
CID 9050478
N-cyclohexyl-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 46640192
N-[2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3424898

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 35518548) is N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc(S[C@@H](C)C(=O)NC3CCCC3)n2C)cc1.
What is the InChIKey of N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is UNFLREKABLJCGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14(19(27)23-16-6-4-5-7-16)30-21-25-24-18(26(21)2)12-13-22-20(28)15-8-10-17(29-3)11-9-15/h8-11,14,16H,4-7,12-13H2,1-3H3,(H,22,28)(H,23,27)/t14-/m0/s1.
What are the key properties of N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 431.56 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 35518548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).