5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide

C24H29Cl2N5O2 — CID 53318514

IUPAC5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C24H29Cl2N5O2/c1-16-15-30(22-21(26)13-18(14-28-22)23(32)27-2)11-12-31(16)20-7-9-29(10-8-20)24(33)17-3-5-19(25)6-4-17/h3-6,13-14,16,20H,7-12,15H2,1-2H3,(H,27,32)/t16-/m0/s1
InChIKeyLOEOKZJATRUCAR-INIZCTEOSA-N
MW490.44 g/mol
LogP3.56
Rot. Bonds4

About 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide

5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 53318514) has the molecular formula C24H29Cl2N5O2 and a molecular weight of 490.44 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
PubChem CID53318514
Molecular FormulaC24H29Cl2N5O2
Molecular Weight490.44 g/mol
Exact Mass489.17
IUPAC Name5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C24H29Cl2N5O2/c1-16-15-30(22-21(26)13-18(14-28-22)23(32)27-2)11-12-31(16)20-7-9-29(10-8-20)24(33)17-3-5-19(25)6-4-17/h3-6,13-14,16,20H,7-12,15H2,1-2H3,(H,27,32)/t16-/m0/s1
InChIKeyLOEOKZJATRUCAR-INIZCTEOSA-N
XLogP3.56
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide (CID 53318514) is 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(N2CCN(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is LOEOKZJATRUCAR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29Cl2N5O2/c1-16-15-30(22-21(26)13-18(14-28-22)23(32)27-2)11-12-31(16)20-7-9-29(10-8-20)24(33)17-3-5-19(25)6-4-17/h3-6,13-14,16,20H,7-12,15H2,1-2H3,(H,27,32)/t16-/m0/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide?
5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 53318514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).