1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one

C26H37ClN2O2S — CID 158618982

IUPAC1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one
SMILESCc1c(CC(=O)CC2CCSC2)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H37ClN2O2S/c1-18-15-28(8-9-29(18)26(31)21-5-3-4-6-21)16-23-13-24(27)12-22(19(23)2)14-25(30)11-20-7-10-32-17-20/h12-13,18,20-21H,3-11,14-17H2,1-2H3/t18-,20?/m0/s1
InChIKeyHXTISGRUWBOXOI-LROBGIAVSA-N
MW477.11 g/mol
LogP5.13
Rot. Bonds7

About 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one

1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one (PubChem CID 158618982) has the molecular formula C26H37ClN2O2S and a molecular weight of 477.11 g/mol. Its IUPAC name is 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one
PubChem CID158618982
Molecular FormulaC26H37ClN2O2S
Molecular Weight477.11 g/mol
Exact Mass476.23
IUPAC Name1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one
SMILESCc1c(CC(=O)CC2CCSC2)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
InChIInChI=1S/C26H37ClN2O2S/c1-18-15-28(8-9-29(18)26(31)21-5-3-4-6-21)16-23-13-24(27)12-22(19(23)2)14-25(30)11-20-7-10-32-17-20/h12-13,18,20-21H,3-11,14-17H2,1-2H3/t18-,20?/m0/s1
InChIKeyHXTISGRUWBOXOI-LROBGIAVSA-N
XLogP5.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.11
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one
CID 159090548
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-4-methylsulfonylbutan-2-one
CID 147445686
[(2S)-4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazin-1-yl]-cyclopentylmethanone
CID 90204308
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(1,1-dihydroxythietan-3-yl)acetamide
CID 130201819
N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(thiolan-2-yl)acetamide
CID 118544693
3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-methyl-5-[2-oxo-3-(oxolan-3-yl)propyl]benzonitrile
CID 158917031
1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one
CID 146893166
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(oxan-4-yl)acetamide
CID 130201823
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-[(3R)-oxolan-3-yl]acetamide
CID 118544641
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-(5-methyloxolan-3-yl)acetamide
CID 130201728
(2S)-N-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-1-propanoylpyrrolidine-2-carboxamide
CID 118541429

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one?
The IUPAC name of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one (CID 158618982) is 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one.
What is the SMILES notation for 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one?
The canonical SMILES for 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one is Cc1c(CC(=O)CC2CCSC2)cc(Cl)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.
What is the InChIKey of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one?
The InChIKey is HXTISGRUWBOXOI-LROBGIAVSA-N. The full InChI is InChI=1S/C26H37ClN2O2S/c1-18-15-28(8-9-29(18)26(31)21-5-3-4-6-21)16-23-13-24(27)12-22(19(23)2)14-25(30)11-20-7-10-32-17-20/h12-13,18,20-21H,3-11,14-17H2,1-2H3/t18-,20?/m0/s1.
What are the key properties of 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one?
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one has a molecular weight of 477.11 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(thiolan-3-yl)propan-2-one is sourced from PubChem (CID 158618982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).