N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

C24H36N4O4S — CID 46606585

IUPACN-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESCOCCCn1c(SC(C)C(=O)N(C)C2CCCCC2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H36N4O4S/c1-17(23(29)27(2)19-10-7-6-8-11-19)33-24-26-25-22(28(24)14-9-15-30-3)18-12-13-20(31-4)21(16-18)32-5/h12-13,16-17,19H,6-11,14-15H2,1-5H3
InChIKeyBCLCKTAOVWEJBS-UHFFFAOYSA-N
MW476.64 g/mol
LogP4.27
Rot. Bonds11

About N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (PubChem CID 46606585) has the molecular formula C24H36N4O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
PubChem CID46606585
Molecular FormulaC24H36N4O4S
Molecular Weight476.64 g/mol
Exact Mass476.25
IUPAC NameN-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESCOCCCn1c(SC(C)C(=O)N(C)C2CCCCC2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H36N4O4S/c1-17(23(29)27(2)19-10-7-6-8-11-19)33-24-26-25-22(28(24)14-9-15-30-3)18-12-13-20(31-4)21(16-18)32-5/h12-13,16-17,19H,6-11,14-15H2,1-5H3
InChIKeyBCLCKTAOVWEJBS-UHFFFAOYSA-N
XLogP4.27
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46606610
3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-5-methylsulfanyl-1,2,4-triazole
CID 60608081
5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42948066
(2S)-N-cyclohexyl-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 40974788
N-cyclohexyl-N-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764133
N-cyclopentyl-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969468
(2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 41096477
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2459970
N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 112784526
N-cyclohexyl-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 55311486
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014258
(2R)-N-cyclohexyl-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 52887765

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (CID 46606585) is N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is COCCCn1c(SC(C)C(=O)N(C)C2CCCCC2)nnc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The InChIKey is BCLCKTAOVWEJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4S/c1-17(23(29)27(2)19-10-7-6-8-11-19)33-24-26-25-22(28(24)14-9-15-30-3)18-12-13-20(31-4)21(16-18)32-5/h12-13,16-17,19H,6-11,14-15H2,1-5H3.
What are the key properties of N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 476.64 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 46606585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).