5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide

C32H35Cl2N5OS — CID 42741962

IUPAC5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide
SMILESO=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H35Cl2N5OS/c33-28-15-14-27(22-29(28)34)39-30(21-24-9-3-1-4-10-24)36-37-32(39)41-20-8-7-13-31(40)35-26-16-18-38(19-17-26)23-25-11-5-2-6-12-25/h1-6,9-12,14-15,22,26H,7-8,13,16-21,23H2,(H,35,40)
InChIKeyMKAUCBRZECZGKC-UHFFFAOYSA-N
MW608.64 g/mol
LogP7.21
Rot. Bonds12

About 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide

5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide (PubChem CID 42741962) has the molecular formula C32H35Cl2N5OS and a molecular weight of 608.64 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide.

Molecular Properties

Compound Name5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide
PubChem CID42741962
Molecular FormulaC32H35Cl2N5OS
Molecular Weight608.64 g/mol
Exact Mass607.19
IUPAC Name5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide
SMILESO=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H35Cl2N5OS/c33-28-15-14-27(22-29(28)34)39-30(21-24-9-3-1-4-10-24)36-37-32(39)41-20-8-7-13-31(40)35-26-16-18-38(19-17-26)23-25-11-5-2-6-12-25/h1-6,9-12,14-15,22,26H,7-8,13,16-21,23H2,(H,35,40)
InChIKeyMKAUCBRZECZGKC-UHFFFAOYSA-N
XLogP7.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide
CID 42741981
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)pentan-1-one
CID 42741963
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide
CID 5040841
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 42741996
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one
CID 4303313
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 42741272
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]pentan-1-one
CID 4645669
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-phenylsulfanylpropanamide
CID 22396246
N-(1-benzylpiperidin-4-yl)-5-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 5023279
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
CID 3604810
2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42741939
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 3964699

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide?
The IUPAC name of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide (CID 42741962) is 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide.
What is the SMILES notation for 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide?
The canonical SMILES for 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide is O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide?
The InChIKey is MKAUCBRZECZGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N5OS/c33-28-15-14-27(22-29(28)34)39-30(21-24-9-3-1-4-10-24)36-37-32(39)41-20-8-7-13-31(40)35-26-16-18-38(19-17-26)23-25-11-5-2-6-12-25/h1-6,9-12,14-15,22,26H,7-8,13,16-21,23H2,(H,35,40).
What are the key properties of 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide?
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide has a molecular weight of 608.64 g/mol, XLogP of 7.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-benzylpiperidin-4-yl)pentanamide is sourced from PubChem (CID 42741962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).