N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H28ClN5OS — CID 46694391

IUPACN-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(N2CCC(C)CC2)n1C1CC1
InChIInChI=1S/C21H28ClN5OS/c1-13-8-10-26(11-9-13)20-24-25-21(27(20)17-6-7-17)29-15(3)19(28)23-18-12-16(22)5-4-14(18)2/h4-5,12-13,15,17H,6-11H2,1-3H3,(H,23,28)
InChIKeyMNRHFHSSADPHEG-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.93
Rot. Bonds6

About N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46694391) has the molecular formula C21H28ClN5OS and a molecular weight of 434.01 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46694391
Molecular FormulaC21H28ClN5OS
Molecular Weight434.01 g/mol
Exact Mass433.17
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(N2CCC(C)CC2)n1C1CC1
InChIInChI=1S/C21H28ClN5OS/c1-13-8-10-26(11-9-13)20-24-25-21(27(20)17-6-7-17)29-15(3)19(28)23-18-12-16(22)5-4-14(18)2/h4-5,12-13,15,17H,6-11H2,1-3H3,(H,23,28)
InChIKeyMNRHFHSSADPHEG-UHFFFAOYSA-N
XLogP4.93
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496364
(2S)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40803822
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694389
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55486404
N-(4-bromophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688468
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18269234
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 51319340
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 55496487
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84894913
(2R)-N-(2,5-dichlorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9025807
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 16961456
(2R)-N-(tert-butylcarbamoyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42334296

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46694391) is N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(N2CCC(C)CC2)n1C1CC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MNRHFHSSADPHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5OS/c1-13-8-10-26(11-9-13)20-24-25-21(27(20)17-6-7-17)29-15(3)19(28)23-18-12-16(22)5-4-14(18)2/h4-5,12-13,15,17H,6-11H2,1-3H3,(H,23,28).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 434.01 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46694391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).