N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C21H29N5O3 — CID 97070094

IUPACN-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(c3nncn3C)CC2)c(OC[C@@H]2CCCO2)c1
InChIInChI=1S/C21H29N5O3/c1-15-5-6-18(19(12-15)29-13-17-4-3-11-28-17)23-21(27)26-9-7-16(8-10-26)20-24-22-14-25(20)2/h5-6,12,14,16-17H,3-4,7-11,13H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyBYSBNJPWTJICCP-KRWDZBQOSA-N
MW399.50 g/mol
LogP3.09
Rot. Bonds5

About N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 97070094) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID97070094
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(c3nncn3C)CC2)c(OC[C@@H]2CCCO2)c1
InChIInChI=1S/C21H29N5O3/c1-15-5-6-18(19(12-15)29-13-17-4-3-11-28-17)23-21(27)26-9-7-16(8-10-26)20-24-22-14-25(20)2/h5-6,12,14,16-17H,3-4,7-11,13H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyBYSBNJPWTJICCP-KRWDZBQOSA-N
XLogP3.09
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077719
N-(2-chloro-5-methylphenyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75441233
(3S)-1-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94646530
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 60574936
6-methyl-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 60574803
3-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 94621924
5-[[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]furan-2-carboxylic acid
CID 129466833
6-cyclopropyl-1,3-dimethyl-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 60574852
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182039
1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007
4-(aminomethyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 119300251
7-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]heptanamide
CID 119743232

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 97070094) is N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(c3nncn3C)CC2)c(OC[C@@H]2CCCO2)c1.
What is the InChIKey of N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is BYSBNJPWTJICCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15-5-6-18(19(12-15)29-13-17-4-3-11-28-17)23-21(27)26-9-7-16(8-10-26)20-24-22-14-25(20)2/h5-6,12,14,16-17H,3-4,7-11,13H2,1-2H3,(H,23,27)/t17-/m0/s1.
What are the key properties of N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 97070094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).