N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide

C26H38ClN3O3 — CID 118544588

IUPACN-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)CC1CCCOC1
InChIInChI=1S/C26H38ClN3O3/c1-18-15-29(9-10-30(18)26(32)21-7-3-4-8-21)16-22-13-23(27)14-24(19(22)2)28-25(31)12-20-6-5-11-33-17-20/h13-14,18,20-21H,3-12,15-17H2,1-2H3,(H,28,31)/t18-,20?/m0/s1
InChIKeyPCZSFOBXUOYGLM-LROBGIAVSA-N
MW476.06 g/mol
LogP4.63
Rot. Bonds6

About N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide

N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide (PubChem CID 118544588) has the molecular formula C26H38ClN3O3 and a molecular weight of 476.06 g/mol. Its IUPAC name is N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide
PubChem CID118544588
Molecular FormulaC26H38ClN3O3
Molecular Weight476.06 g/mol
Exact Mass475.26
IUPAC NameN-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)CC1CCCOC1
InChIInChI=1S/C26H38ClN3O3/c1-18-15-29(9-10-30(18)26(32)21-7-3-4-8-21)16-22-13-23(27)14-24(19(22)2)28-25(31)12-20-6-5-11-33-17-20/h13-14,18,20-21H,3-12,15-17H2,1-2H3,(H,28,31)/t18-,20?/m0/s1
InChIKeyPCZSFOBXUOYGLM-LROBGIAVSA-N
XLogP4.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.06
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-[(3R)-oxolan-3-yl]acetamide
CID 118544641
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-4-yl)acetamide
CID 130201823
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(5-methyloxolan-3-yl)acetamide
CID 130201728
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide
CID 130201819
N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(oxetan-3-yl)acetamide
CID 130201812
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(thiolan-2-yl)acetamide
CID 118544693
tert-butyl 4-[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl]piperidine-1-carboxylate
CID 130201776
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-5,5,5-trifluoropentanamide
CID 118544733
[3-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-3-oxopropyl]-methylcarbamic acid
CID 130201679
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-cyanobutanamide
CID 118541414
[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
CID 130201836

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide?
The IUPAC name of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide (CID 118544588) is N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide.
What is the SMILES notation for N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide?
The canonical SMILES for N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)CC1CCCOC1.
What is the InChIKey of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide?
The InChIKey is PCZSFOBXUOYGLM-LROBGIAVSA-N. The full InChI is InChI=1S/C26H38ClN3O3/c1-18-15-29(9-10-30(18)26(32)21-7-3-4-8-21)16-22-13-23(27)14-24(19(22)2)28-25(31)12-20-6-5-11-33-17-20/h13-14,18,20-21H,3-12,15-17H2,1-2H3,(H,28,31)/t18-,20?/m0/s1.
What are the key properties of N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide?
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide has a molecular weight of 476.06 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide is sourced from PubChem (CID 118544588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).