(3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C20H33N7O — CID 97321206

IUPAC(3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCc1nc([C@H]2CCCN(C(=O)Nc3cc(C(C)(C)C)nn3C(C)(C)C)C2)n[nH]1
InChIInChI=1S/C20H33N7O/c1-13-21-17(24-23-13)14-9-8-10-26(12-14)18(28)22-16-11-15(19(2,3)4)25-27(16)20(5,6)7/h11,14H,8-10,12H2,1-7H3,(H,22,28)(H,21,23,24)/t14-/m0/s1
InChIKeyASRPEZGXCBATBA-AWEZNQCLSA-N
MW387.53 g/mol
LogP3.77
Rot. Bonds2

About (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

(3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 97321206) has the molecular formula C20H33N7O and a molecular weight of 387.53 g/mol. Its IUPAC name is (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
PubChem CID97321206
Molecular FormulaC20H33N7O
Molecular Weight387.53 g/mol
Exact Mass387.27
IUPAC Name(3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
SMILESCc1nc([C@H]2CCCN(C(=O)Nc3cc(C(C)(C)C)nn3C(C)(C)C)C2)n[nH]1
InChIInChI=1S/C20H33N7O/c1-13-21-17(24-23-13)14-9-8-10-26(12-14)18(28)22-16-11-15(19(2,3)4)25-27(16)20(5,6)7/h11,14H,8-10,12H2,1-7H3,(H,22,28)(H,21,23,24)/t14-/m0/s1
InChIKeyASRPEZGXCBATBA-AWEZNQCLSA-N
XLogP3.77
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122079257
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079262
(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 125131303
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
CID 74236414
(3R)-N-(6-cyano-3-pyridinyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 125168413
(3S)-N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97321208
(3R)-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97285122
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 127476732
N-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 154760637
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 131895050
N-(1-methylpyrazol-3-yl)-2-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 124752097

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 97321206) is (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide is Cc1nc([C@H]2CCCN(C(=O)Nc3cc(C(C)(C)C)nn3C(C)(C)C)C2)n[nH]1.
What is the InChIKey of (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
The InChIKey is ASRPEZGXCBATBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H33N7O/c1-13-21-17(24-23-13)14-9-8-10-26(12-14)18(28)22-16-11-15(19(2,3)4)25-27(16)20(5,6)7/h11,14H,8-10,12H2,1-7H3,(H,22,28)(H,21,23,24)/t14-/m0/s1.
What are the key properties of (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide?
(3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 97321206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).