N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide

C22H29N5O2 — CID 131890649

IUPACN-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C(=O)N2CCN(c3nc(C)cnc3C)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-5-15(2)21(28)25-19-8-6-7-18(13-19)22(29)27-11-9-26(10-12-27)20-17(4)23-14-16(3)24-20/h6-8,13-15H,5,9-12H2,1-4H3,(H,25,28)
InChIKeyKLMBPFLAHWZJCQ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.04
Rot. Bonds5

About N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide

N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide (PubChem CID 131890649) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide
PubChem CID131890649
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(C(=O)N2CCN(c3nc(C)cnc3C)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-5-15(2)21(28)25-19-8-6-7-18(13-19)22(29)27-11-9-26(10-12-27)20-17(4)23-14-16(3)24-20/h6-8,13-15H,5,9-12H2,1-4H3,(H,25,28)
InChIKeyKLMBPFLAHWZJCQ-UHFFFAOYSA-N
XLogP3.04
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 45265924
2-methyl-N-[3-[[2-[3-(piperidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54843283
2-methyl-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 4094749
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-(4-quinoxalin-2-ylpiperazin-1-yl)methanone
CID 108741431
ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate
CID 26287782
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N-(1,3-benzothiazol-5-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
CID 118767759
2-(4-methylphenoxy)-N-[3-(piperidine-1-carbonyl)phenyl]butanamide
CID 43878334
N-butan-2-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841093
(2-chloro-4-fluorophenyl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 133469270
methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate
CID 108741319
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-2-ethylbutanamide
CID 108555614

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide (CID 131890649) is N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(C(=O)N2CCN(c3nc(C)cnc3C)CC2)c1.
What is the InChIKey of N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide?
The InChIKey is KLMBPFLAHWZJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-5-15(2)21(28)25-19-8-6-7-18(13-19)22(29)27-11-9-26(10-12-27)20-17(4)23-14-16(3)24-20/h6-8,13-15H,5,9-12H2,1-4H3,(H,25,28).
What are the key properties of N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide?
N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide has a molecular weight of 395.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 131890649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).