[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone

C18H23N5O — CID 124690900

IUPAC[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)c2cccc(Nc3cnccn3)c2)C1
InChIInChI=1S/C18H23N5O/c1-13(19)15-5-3-9-23(12-15)18(24)14-4-2-6-16(10-14)22-17-11-20-7-8-21-17/h2,4,6-8,10-11,13,15H,3,5,9,12,19H2,1H3,(H,21,22)/t13-,15-/m0/s1
InChIKeyBTOAZJBFPFXRPX-ZFWWWQNUSA-N
MW325.42 g/mol
LogP2.42
Rot. Bonds4

About [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone (PubChem CID 124690900) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
PubChem CID124690900
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
SMILESC[C@H](N)[C@H]1CCCN(C(=O)c2cccc(Nc3cnccn3)c2)C1
InChIInChI=1S/C18H23N5O/c1-13(19)15-5-3-9-23(12-15)18(24)14-4-2-6-16(10-14)22-17-11-20-7-8-21-17/h2,4,6-8,10-11,13,15H,3,5,9,12,19H2,1H3,(H,21,22)/t13-,15-/m0/s1
InChIKeyBTOAZJBFPFXRPX-ZFWWWQNUSA-N
XLogP2.42
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 124684724
3-[(3S)-1-[3-(pyrazin-2-ylamino)benzoyl]piperidin-3-yl]propanoic acid
CID 124700883
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 75470359
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124692147
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 124689004
phenyl-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]methanone
CID 124998713
(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 126817902
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
N-[3-(3-aminopiperidine-1-carbonyl)phenyl]pyridine-3-carboxamide;dihydrochloride
CID 119381577
3-methoxy-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 166247730
[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119593899

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone?
The IUPAC name of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone (CID 124690900) is [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone is C[C@H](N)[C@H]1CCCN(C(=O)c2cccc(Nc3cnccn3)c2)C1.
What is the InChIKey of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone?
The InChIKey is BTOAZJBFPFXRPX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13(19)15-5-3-9-23(12-15)18(24)14-4-2-6-16(10-14)22-17-11-20-7-8-21-17/h2,4,6-8,10-11,13,15H,3,5,9,12,19H2,1H3,(H,21,22)/t13-,15-/m0/s1.
What are the key properties of [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone?
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone has a molecular weight of 325.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone is sourced from PubChem (CID 124690900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).