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

C24H36ClN3O4S — CID 130201819

IUPACN-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CC1CS(O)(O)C1
InChIInChI=1S/C24H36ClN3O4S/c1-16-12-27(7-8-28(16)24(30)19-5-3-4-6-19)13-20-10-21(25)11-22(17(20)2)26-23(29)9-18-14-33(31,32)15-18/h10-11,16,18-19,31-32H,3-9,12-15H2,1-2H3,(H,26,29)
InChIKeyWUTGQHHDVQQJKL-UHFFFAOYSA-N
MW498.09 g/mol
LogP4.58
Rot. Bonds6

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

N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide (PubChem CID 130201819) has the molecular formula C24H36ClN3O4S and a molecular weight of 498.09 g/mol. Its IUPAC name is N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide
PubChem CID130201819
Molecular FormulaC24H36ClN3O4S
Molecular Weight498.09 g/mol
Exact Mass497.21
IUPAC NameN-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide
SMILESCc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CC1CS(O)(O)C1
InChIInChI=1S/C24H36ClN3O4S/c1-16-12-27(7-8-28(16)24(30)19-5-3-4-6-19)13-20-10-21(25)11-22(17(20)2)26-23(29)9-18-14-33(31,32)15-18/h10-11,16,18-19,31-32H,3-9,12-15H2,1-2H3,(H,26,29)
InChIKeyWUTGQHHDVQQJKL-UHFFFAOYSA-N
XLogP4.58
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.09
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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]-2-[(3R)-oxolan-3-yl]acetamide
CID 118544641
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-3-yl)acetamide
CID 118544588
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]butanamide
CID 147091217
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
[2-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylanilino]-2-oxoethyl] N-methylcarbamate
CID 130201836
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
N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide
CID 118544593

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide?
The IUPAC name of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide (CID 130201819) is N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide.
What is the SMILES notation for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide?
The canonical SMILES for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide is Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(Cl)cc1NC(=O)CC1CS(O)(O)C1.
What is the InChIKey of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide?
The InChIKey is WUTGQHHDVQQJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN3O4S/c1-16-12-27(7-8-28(16)24(30)19-5-3-4-6-19)13-20-10-21(25)11-22(17(20)2)26-23(29)9-18-14-33(31,32)15-18/h10-11,16,18-19,31-32H,3-9,12-15H2,1-2H3,(H,26,29).
What are the key properties of N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide?
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide has a molecular weight of 498.09 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide is sourced from PubChem (CID 130201819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).