N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide

C19H22ClN7O2S — CID 176940271

IUPACN-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
SMILESCSCc1nnc(C2CCCCN2C(=O)Nc2ccc(Cl)c(-c3ncn(C)n3)c2)o1
InChIInChI=1S/C19H22ClN7O2S/c1-26-11-21-17(25-26)13-9-12(6-7-14(13)20)22-19(28)27-8-4-3-5-15(27)18-24-23-16(29-18)10-30-2/h6-7,9,11,15H,3-5,8,10H2,1-2H3,(H,22,28)
InChIKeyUIDKNJSVAMPXQX-UHFFFAOYSA-N
MW447.95 g/mol
LogP4.14
Rot. Bonds5

About N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide

N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide (PubChem CID 176940271) has the molecular formula C19H22ClN7O2S and a molecular weight of 447.95 g/mol. Its IUPAC name is N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
PubChem CID176940271
Molecular FormulaC19H22ClN7O2S
Molecular Weight447.95 g/mol
Exact Mass447.12
IUPAC NameN-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
SMILESCSCc1nnc(C2CCCCN2C(=O)Nc2ccc(Cl)c(-c3ncn(C)n3)c2)o1
InChIInChI=1S/C19H22ClN7O2S/c1-26-11-21-17(25-26)13-9-12(6-7-14(13)20)22-19(28)27-8-4-3-5-15(27)18-24-23-16(29-18)10-30-2/h6-7,9,11,15H,3-5,8,10H2,1-2H3,(H,22,28)
InChIKeyUIDKNJSVAMPXQX-UHFFFAOYSA-N
XLogP4.14
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-4-methyl-2-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
CID 176940971
N-[4-chloro-3-[1-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
CID 176940356
(2S)-N-(3,4-dichlorophenyl)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxamide
CID 9188252
(1S,3R,5R)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[(cyclopropylmethylamino)methyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941034
N-(3,4-dichlorophenyl)-2-(methylaminomethyl)piperidine-1-carboxamide
CID 63250141
(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(4-methyl-3-pyridin-2-ylphenyl)pyrrolidine-1-carboxamide
CID 169175961
N-(3-chloro-4-methylphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 42760816
(2S)-N-(3,4-dichlorophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7410850
(1R,3S,5S)-N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-methyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-oxadiazol-2-yl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940820
5-[1-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamoyl]pyrrolidin-2-yl]-1,2,4-oxadiazole-3-carboxamide
CID 119036537
(4S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-N-[2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)-4-(trifluoromethyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 176940812
(2R)-2-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)azepane-1-carboxamide
CID 93076688

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide (CID 176940271) is N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide is CSCc1nnc(C2CCCCN2C(=O)Nc2ccc(Cl)c(-c3ncn(C)n3)c2)o1.
What is the InChIKey of N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is UIDKNJSVAMPXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O2S/c1-26-11-21-17(25-26)13-9-12(6-7-14(13)20)22-19(28)27-8-4-3-5-15(27)18-24-23-16(29-18)10-30-2/h6-7,9,11,15H,3-5,8,10H2,1-2H3,(H,22,28).
What are the key properties of N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide?
N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 447.95 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-2-[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 176940271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).