(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide

C21H32N6O2S — CID 42428721

IUPAC(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide
SMILESCOc1cccc(-n2c(CNC(=O)[C@H]3CCCCN3C)nnc2SCCN(C)C)c1
InChIInChI=1S/C21H32N6O2S/c1-25(2)12-13-30-21-24-23-19(27(21)16-8-7-9-17(14-16)29-4)15-22-20(28)18-10-5-6-11-26(18)3/h7-9,14,18H,5-6,10-13,15H2,1-4H3,(H,22,28)/t18-/m1/s1
InChIKeyIPGRBFXRHZGBOE-GOSISDBHSA-N
MW432.59 g/mol
LogP2.03
Rot. Bonds9

About (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide

(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide (PubChem CID 42428721) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide
PubChem CID42428721
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide
SMILESCOc1cccc(-n2c(CNC(=O)[C@H]3CCCCN3C)nnc2SCCN(C)C)c1
InChIInChI=1S/C21H32N6O2S/c1-25(2)12-13-30-21-24-23-19(27(21)16-8-7-9-17(14-16)29-4)15-22-20(28)18-10-5-6-11-26(18)3/h7-9,14,18H,5-6,10-13,15H2,1-4H3,(H,22,28)/t18-/m1/s1
InChIKeyIPGRBFXRHZGBOE-GOSISDBHSA-N
XLogP2.03
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26361469
N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 74781066
N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 42432536
(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
CID 42166133
1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 126434108
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 7085572
N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 42485069
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17137114
(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
CID 97138987

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide (CID 42428721) is (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide is COc1cccc(-n2c(CNC(=O)[C@H]3CCCCN3C)nnc2SCCN(C)C)c1.
What is the InChIKey of (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide?
The InChIKey is IPGRBFXRHZGBOE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-25(2)12-13-30-21-24-23-19(27(21)16-8-7-9-17(14-16)29-4)15-22-20(28)18-10-5-6-11-26(18)3/h7-9,14,18H,5-6,10-13,15H2,1-4H3,(H,22,28)/t18-/m1/s1.
What are the key properties of (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide?
(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 42428721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).