N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide

C25H35N5OS — CID 145493014

IUPACN-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)nc1SC1CCCCC1)c1ccc2c(c1)NNN2
InChIInChI=1S/C25H35N5OS/c1-16(17-10-12-20-21(14-17)29-30-28-20)23(31)26-15-18-11-13-22(25(2,3)4)27-24(18)32-19-8-6-5-7-9-19/h10-14,16,19,28-30H,5-9,15H2,1-4H3,(H,26,31)
InChIKeyUDALDMQJWHIFEL-UHFFFAOYSA-N
MW453.66 g/mol
LogP5.48
Rot. Bonds6

About N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide

N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide (PubChem CID 145493014) has the molecular formula C25H35N5OS and a molecular weight of 453.66 g/mol. Its IUPAC name is N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide
PubChem CID145493014
Molecular FormulaC25H35N5OS
Molecular Weight453.66 g/mol
Exact Mass453.26
IUPAC NameN-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide
SMILESCC(C(=O)NCc1ccc(C(C)(C)C)nc1SC1CCCCC1)c1ccc2c(c1)NNN2
InChIInChI=1S/C25H35N5OS/c1-16(17-10-12-20-21(14-17)29-30-28-20)23(31)26-15-18-11-13-22(25(2,3)4)27-24(18)32-19-8-6-5-7-9-19/h10-14,16,19,28-30H,5-9,15H2,1-4H3,(H,26,31)
InChIKeyUDALDMQJWHIFEL-UHFFFAOYSA-N
XLogP5.48
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide
CID 25103017
N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-2-(methanesulfonamido)phenyl]propanamide
CID 154401656
N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide
CID 25103381
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67440314
2-(3H-benzimidazol-5-yl)-N-[(2-butoxy-6-tert-butyl-3-pyridinyl)methyl]propanamide
CID 25220954
tert-butyl N-[(2-cyclopentylsulfanyl-3-pyridinyl)methyl]carbamate
CID 58324958
N-[[6-tert-butyl-2-(3-methylbutoxy)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67441632
4-[1-[[2-cyclohexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylamino]-1-oxopropan-2-yl]-2-fluorobenzamide
CID 68781479
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
N-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide
CID 70816100
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 66644459
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(piperidin-1-ylmethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534803

Frequently Asked Questions

What is the IUPAC name of N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide?
The IUPAC name of N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide (CID 145493014) is N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide.
What is the SMILES notation for N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide?
The canonical SMILES for N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide is CC(C(=O)NCc1ccc(C(C)(C)C)nc1SC1CCCCC1)c1ccc2c(c1)NNN2.
What is the InChIKey of N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide?
The InChIKey is UDALDMQJWHIFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5OS/c1-16(17-10-12-20-21(14-17)29-30-28-20)23(31)26-15-18-11-13-22(25(2,3)4)27-24(18)32-19-8-6-5-7-9-19/h10-14,16,19,28-30H,5-9,15H2,1-4H3,(H,26,31).
What are the key properties of N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide?
N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide has a molecular weight of 453.66 g/mol, XLogP of 5.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-tert-butyl-2-cyclohexylsulfanyl-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-benzotriazol-5-yl)propanamide is sourced from PubChem (CID 145493014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).