(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate

C31H43ClN4O4S — CID 159493950

IUPAC(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCN(C(=O)[C@@H]3NCCC[C@@H]3CCCN(C)C)[C@H](C(=O)CCc3cccs3)C2)c(Cl)c1C
InChIInChI=1S/C31H43ClN4O4S/c1-21-11-14-27(28(32)22(21)2)40-31(39)35-17-18-36(25(20-35)26(37)13-12-24-10-7-19-41-24)30(38)29-23(8-5-15-33-29)9-6-16-34(3)4/h7,10-11,14,19,23,25,29,33H,5-6,8-9,12-13,15-18,20H2,1-4H3/t23-,25+,29-/m1/s1
InChIKeyYIEKHWIGAQMNRM-OBZNHSRCSA-N
MW603.23 g/mol
LogP4.94
Rot. Bonds10

About (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate

(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate (PubChem CID 159493950) has the molecular formula C31H43ClN4O4S and a molecular weight of 603.23 g/mol. Its IUPAC name is (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
PubChem CID159493950
Molecular FormulaC31H43ClN4O4S
Molecular Weight603.23 g/mol
Exact Mass602.27
IUPAC Name(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCN(C(=O)[C@@H]3NCCC[C@@H]3CCCN(C)C)[C@H](C(=O)CCc3cccs3)C2)c(Cl)c1C
InChIInChI=1S/C31H43ClN4O4S/c1-21-11-14-27(28(32)22(21)2)40-31(39)35-17-18-36(25(20-35)26(37)13-12-24-10-7-19-41-24)30(38)29-23(8-5-15-33-29)9-6-16-34(3)4/h7,10-11,14,19,23,25,29,33H,5-6,8-9,12-13,15-18,20H2,1-4H3/t23-,25+,29-/m1/s1
InChIKeyYIEKHWIGAQMNRM-OBZNHSRCSA-N
XLogP4.94
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.23
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate with MolForge

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Related Compounds

1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 157307306
[4-(aminomethyl)-2-methoxyphenyl] (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 159638130
[3-(aminomethyl)-2-chlorophenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-7-methylsulfonylheptanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 159050972
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95726421
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377
N-methyl-3-pyrrolidin-2-yl-N-(2-thiophen-2-ylethyl)propan-1-amine
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1-[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 171688420
(2-chlorophenyl) (3S)-4-[2-(1-acetylpiperidin-4-yl)-2-(cyclohexylamino)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263871
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
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1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
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ethyl 4-[acetyl-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?
The IUPAC name of (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate (CID 159493950) is (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?
The canonical SMILES for (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate is Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H]3NCCC[C@@H]3CCCN(C)C)[C@H](C(=O)CCc3cccs3)C2)c(Cl)c1C.
What is the InChIKey of (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?
The InChIKey is YIEKHWIGAQMNRM-OBZNHSRCSA-N. The full InChI is InChI=1S/C31H43ClN4O4S/c1-21-11-14-27(28(32)22(21)2)40-31(39)35-17-18-36(25(20-35)26(37)13-12-24-10-7-19-41-24)30(38)29-23(8-5-15-33-29)9-6-16-34(3)4/h7,10-11,14,19,23,25,29,33H,5-6,8-9,12-13,15-18,20H2,1-4H3/t23-,25+,29-/m1/s1.
What are the key properties of (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?
(2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate has a molecular weight of 603.23 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,4-dimethylphenyl) (3S)-4-[(2R,3R)-3-[3-(dimethylamino)propyl]piperidine-2-carbonyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 159493950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).