5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide

C26H35ClN6O2 — CID 57399517

IUPAC5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(C)n1
InChIInChI=1S/C26H35ClN6O2/c1-4-21-17-32(24-18(3)30-23(16-29-24)25(34)28-5-2)14-15-33(21)22-10-12-31(13-11-22)26(35)19-6-8-20(27)9-7-19/h6-9,16,21-22H,4-5,10-15,17H2,1-3H3,(H,28,34)/t21-/m0/s1
InChIKeyJZLGSFATONJCSA-NRFANRHFSA-N
MW499.06 g/mol
LogP3.39
Rot. Bonds6

About 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide

5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide (PubChem CID 57399517) has the molecular formula C26H35ClN6O2 and a molecular weight of 499.06 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide
PubChem CID57399517
Molecular FormulaC26H35ClN6O2
Molecular Weight499.06 g/mol
Exact Mass498.25
IUPAC Name5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(C)n1
InChIInChI=1S/C26H35ClN6O2/c1-4-21-17-32(24-18(3)30-23(16-29-24)25(34)28-5-2)14-15-33(21)22-10-12-31(13-11-22)26(35)19-6-8-20(27)9-7-19/h6-9,16,21-22H,4-5,10-15,17H2,1-3H3,(H,28,34)/t21-/m0/s1
InChIKeyJZLGSFATONJCSA-NRFANRHFSA-N
XLogP3.39
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bibn 99
CID 132712
(S)-3-Amino-6-chloro-5-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)pyrazine-2-carboxamide
CID 11995774
13-(Benzylamino)-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470668
4-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)pyridine-2-carboxamide
CID 470763
Rac-(5-chloro-6-(6-methylpyridin-3-ylamino)pyridin-3-yl)(2-ethylpiperidin-1-yl)methanone
CID 23725698
(5-Chloro-6-((6-methylpyridin-3-yl)amino)pyridin-3-yl)-((2R)-2-ethylpiperidin-1-yl)methanone
CID 23725699
(S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 11569938
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-methylpyrazine-2-carboxamide
CID 11997695
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 11997845
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
CID 11997994
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 44592137
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propan-2-ylpyrazine-2-carboxamide
CID 57390765

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide (CID 57399517) is 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide is CCNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(C)n1.
What is the InChIKey of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide?
The InChIKey is JZLGSFATONJCSA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35ClN6O2/c1-4-21-17-32(24-18(3)30-23(16-29-24)25(34)28-5-2)14-15-33(21)22-10-12-31(13-11-22)26(35)19-6-8-20(27)9-7-19/h6-9,16,21-22H,4-5,10-15,17H2,1-3H3,(H,28,34)/t21-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide?
5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide has a molecular weight of 499.06 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 57399517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).