(3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate

C18H21ClN2O3S — CID 71895628

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate
SMILESCN(C)C(=O)N1CCC(C(=O)OCc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H21ClN2O3S/c1-20(2)18(23)21-9-7-12(8-10-21)17(22)24-11-15-16(19)13-5-3-4-6-14(13)25-15/h3-6,12H,7-11H2,1-2H3
InChIKeyKCFYRKMXMHILPO-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.99
Rot. Bonds3

About (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate

(3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate (PubChem CID 71895628) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate
PubChem CID71895628
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate
SMILESCN(C)C(=O)N1CCC(C(=O)OCc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C18H21ClN2O3S/c1-20(2)18(23)21-9-7-12(8-10-21)17(22)24-11-15-16(19)13-5-3-4-6-14(13)25-15/h3-6,12H,7-11H2,1-2H3
InChIKeyKCFYRKMXMHILPO-UHFFFAOYSA-N
XLogP3.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate (CID 71895628) is (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate is CN(C)C(=O)N1CCC(C(=O)OCc2sc3ccccc3c2Cl)CC1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is KCFYRKMXMHILPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-20(2)18(23)21-9-7-12(8-10-21)17(22)24-11-15-16(19)13-5-3-4-6-14(13)25-15/h3-6,12H,7-11H2,1-2H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate?
(3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 380.90 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 71895628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).