2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide

C21H30ClN3O3S — CID 95270236

IUPAC2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C21H30ClN3O3S/c1-29-14-8-19(23-20(26)17-6-2-3-7-18(17)22)21(27)25-11-9-24(10-12-25)15-16-5-4-13-28-16/h2-3,6-7,16,19H,4-5,8-15H2,1H3,(H,23,26)/t16-,19+/m0/s1
InChIKeyDGLDEDDVDFSSPW-QFBILLFUSA-N
MW440.01 g/mol
LogP2.51
Rot. Bonds8

About 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide

2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 95270236) has the molecular formula C21H30ClN3O3S and a molecular weight of 440.01 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide
PubChem CID95270236
Molecular FormulaC21H30ClN3O3S
Molecular Weight440.01 g/mol
Exact Mass439.17
IUPAC Name2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(C[C@@H]2CCCO2)CC1
InChIInChI=1S/C21H30ClN3O3S/c1-29-14-8-19(23-20(26)17-6-2-3-7-18(17)22)21(27)25-11-9-24(10-12-25)15-16-5-4-13-28-16/h2-3,6-7,16,19H,4-5,8-15H2,1H3,(H,23,26)/t16-,19+/m0/s1
InChIKeyDGLDEDDVDFSSPW-QFBILLFUSA-N
XLogP2.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55376070
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 61163866
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 55953683
2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112759946
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 55337903
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-bromo-N-[1-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112765466
2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001719

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide (CID 95270236) is 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(C[C@@H]2CCCO2)CC1.
What is the InChIKey of 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is DGLDEDDVDFSSPW-QFBILLFUSA-N. The full InChI is InChI=1S/C21H30ClN3O3S/c1-29-14-8-19(23-20(26)17-6-2-3-7-18(17)22)21(27)25-11-9-24(10-12-25)15-16-5-4-13-28-16/h2-3,6-7,16,19H,4-5,8-15H2,1H3,(H,23,26)/t16-,19+/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide?
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 440.01 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 95270236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).