4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide

C23H25ClN4O2S — CID 175590967

IUPAC4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(Cc2ccc(C(=O)Nc3nc4ccccc4s3)c(Cl)c2)CC1
InChIInChI=1S/C23H25ClN4O2S/c1-2-25-23(30)28-11-9-15(10-12-28)13-16-7-8-17(18(24)14-16)21(29)27-22-26-19-5-3-4-6-20(19)31-22/h3-8,14-15H,2,9-13H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyKJJHQZNMDHRIKY-UHFFFAOYSA-N
MW457.00 g/mol
LogP5.19
Rot. Bonds5

About 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide

4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide (PubChem CID 175590967) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide
PubChem CID175590967
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(Cc2ccc(C(=O)Nc3nc4ccccc4s3)c(Cl)c2)CC1
InChIInChI=1S/C23H25ClN4O2S/c1-2-25-23(30)28-11-9-15(10-12-28)13-16-7-8-17(18(24)14-16)21(29)27-22-26-19-5-3-4-6-20(19)31-22/h3-8,14-15H,2,9-13H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyKJJHQZNMDHRIKY-UHFFFAOYSA-N
XLogP5.19
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide (CID 175590967) is 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC(Cc2ccc(C(=O)Nc3nc4ccccc4s3)c(Cl)c2)CC1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide?
The InChIKey is KJJHQZNMDHRIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-2-25-23(30)28-11-9-15(10-12-28)13-16-7-8-17(18(24)14-16)21(29)27-22-26-19-5-3-4-6-20(19)31-22/h3-8,14-15H,2,9-13H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide?
4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 457.00 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylcarbamoyl)-3-chlorophenyl]methyl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 175590967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).