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

C20H25ClFN5OS — CID 55496364

IUPACN-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3F)n2C2CC2)CC1
InChIInChI=1S/C20H25ClFN5OS/c1-12-7-9-26(10-8-12)19-24-25-20(27(19)15-4-5-15)29-13(2)18(28)23-17-6-3-14(21)11-16(17)22/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,23,28)
InChIKeyOTSXVDJZKMIZSD-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.76
Rot. Bonds6

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

N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55496364) has the molecular formula C20H25ClFN5OS and a molecular weight of 437.97 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55496364
Molecular FormulaC20H25ClFN5OS
Molecular Weight437.97 g/mol
Exact Mass437.15
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3F)n2C2CC2)CC1
InChIInChI=1S/C20H25ClFN5OS/c1-12-7-9-26(10-8-12)19-24-25-20(27(19)15-4-5-15)29-13(2)18(28)23-17-6-3-14(21)11-16(17)22/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,23,28)
InChIKeyOTSXVDJZKMIZSD-UHFFFAOYSA-N
XLogP4.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694389
N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694391
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55486404
N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84997717
N-(4-chloro-2-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496790
(2S)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40803822
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
(2R)-N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8992292
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16586459
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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55496364) is N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC1CCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3F)n2C2CC2)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is OTSXVDJZKMIZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5OS/c1-12-7-9-26(10-8-12)19-24-25-20(27(19)15-4-5-15)29-13(2)18(28)23-17-6-3-14(21)11-16(17)22/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,23,28).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 437.97 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55496364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).