(2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide

C16H27N5O — CID 119879672

IUPAC(2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide
SMILESCN(C(=O)[C@@H](N)C(C)(C)C)C1CCCN(c2cccnn2)C1
InChIInChI=1S/C16H27N5O/c1-16(2,3)14(17)15(22)20(4)12-7-6-10-21(11-12)13-8-5-9-18-19-13/h5,8-9,12,14H,6-7,10-11,17H2,1-4H3/t12?,14-/m1/s1
InChIKeyMSPOYTMSPZQAEQ-TYZXPVIJSA-N
MW305.43 g/mol
LogP1.28
Rot. Bonds3

About (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide

(2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide (PubChem CID 119879672) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide
PubChem CID119879672
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name(2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide
SMILESCN(C(=O)[C@@H](N)C(C)(C)C)C1CCCN(c2cccnn2)C1
InChIInChI=1S/C16H27N5O/c1-16(2,3)14(17)15(22)20(4)12-7-6-10-21(11-12)13-8-5-9-18-19-13/h5,8-9,12,14H,6-7,10-11,17H2,1-4H3/t12?,14-/m1/s1
InChIKeyMSPOYTMSPZQAEQ-TYZXPVIJSA-N
XLogP1.28
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N,2-dimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide
CID 120503791
3-amino-N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119879707
3-(2-aminophenyl)-N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)propanamide
CID 120613030
(2S,5R)-5-(aminomethyl)-N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)oxolane-2-carboxamide
CID 120800140
N-methyl-N-(1-pyridazin-3-ylpiperidin-3-yl)morpholine-2-carboxamide;dihydrochloride
CID 119879699
3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174344195
N'-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-N'-(1-pyridazin-3-ylpiperidin-3-yl)oxamide
CID 119044040
3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119679
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 136517389
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 174344336
3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174348265
N-methyl-2-pyrazol-1-yl-N-(1-pyridazin-3-ylpiperidin-3-yl)pyridine-3-carboxamide
CID 126780099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide?
The IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide (CID 119879672) is (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide?
The canonical SMILES for (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide is CN(C(=O)[C@@H](N)C(C)(C)C)C1CCCN(c2cccnn2)C1.
What is the InChIKey of (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide?
The InChIKey is MSPOYTMSPZQAEQ-TYZXPVIJSA-N. The full InChI is InChI=1S/C16H27N5O/c1-16(2,3)14(17)15(22)20(4)12-7-6-10-21(11-12)13-8-5-9-18-19-13/h5,8-9,12,14H,6-7,10-11,17H2,1-4H3/t12?,14-/m1/s1.
What are the key properties of (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide?
(2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide has a molecular weight of 305.43 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3,3-trimethyl-N-(1-pyridazin-3-ylpiperidin-3-yl)butanamide is sourced from PubChem (CID 119879672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).