(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide

C23H33N5O — CID 142660233

IUPAC(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncccc2N(C)C)CCN1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H33N5O/c1-17-16-27(21-20(26(5)6)8-7-13-24-21)14-15-28(17)22(29)25-19-11-9-18(10-12-19)23(2,3)4/h7-13,17H,14-16H2,1-6H3,(H,25,29)/t17-/m0/s1
InChIKeyBZFULSMQLAGXFR-KRWDZBQOSA-N
MW395.55 g/mol
LogP4.19
Rot. Bonds3

About (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide

(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide (PubChem CID 142660233) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide
PubChem CID142660233
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2ncccc2N(C)C)CCN1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H33N5O/c1-17-16-27(21-20(26(5)6)8-7-13-24-21)14-15-28(17)22(29)25-19-11-9-18(10-12-19)23(2,3)4/h7-13,17H,14-16H2,1-6H3,(H,25,29)/t17-/m0/s1
InChIKeyBZFULSMQLAGXFR-KRWDZBQOSA-N
XLogP4.19
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396
(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane
CID 160959250
N-(4-tert-butylphenyl)-2-methyl-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 20720897
N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 20720906
(2R)-N-(4-butan-2-ylphenyl)-2-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 142110725
N-[4-(4-hydroxyoxan-4-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 22727570
(3S)-N-(4-tert-butylphenyl)-3-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 58665278
(2R)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 10388712
(2R)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]-N-(3-trimethylsilylphenyl)piperazine-1-carboxamide
CID 51349069
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
(2R)-4-[3-(fluoromethyl)-2-pyridinyl]-2-methyl-N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)piperazine-1-carboxamide
CID 71016667
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 10115523

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide (CID 142660233) is (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide is C[C@H]1CN(c2ncccc2N(C)C)CCN1C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is BZFULSMQLAGXFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H33N5O/c1-17-16-27(21-20(26(5)6)8-7-13-24-21)14-15-28(17)22(29)25-19-11-9-18(10-12-19)23(2,3)4/h7-13,17H,14-16H2,1-6H3,(H,25,29)/t17-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide?
(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 142660233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).