N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide

C26H24ClN3O3S — CID 55804404

IUPACN-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1cccc(Cl)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C26H24ClN3O3S/c27-21-10-6-9-20(17-21)24(18-7-2-1-3-8-18)28-26(31)19-13-15-30(16-14-19)25-22-11-4-5-12-23(22)34(32,33)29-25/h1-12,17,19,24H,13-16H2,(H,28,31)
InChIKeyDHDHWEXUCKJIEW-UHFFFAOYSA-N
MW494.02 g/mol
LogP4.41
Rot. Bonds4

About N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide

N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (PubChem CID 55804404) has the molecular formula C26H24ClN3O3S and a molecular weight of 494.02 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
PubChem CID55804404
Molecular FormulaC26H24ClN3O3S
Molecular Weight494.02 g/mol
Exact Mass493.12
IUPAC NameN-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
SMILESO=C(NC(c1ccccc1)c1cccc(Cl)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C26H24ClN3O3S/c27-21-10-6-9-20(17-21)24(18-7-2-1-3-8-18)28-26(31)19-13-15-30(16-14-19)25-22-11-4-5-12-23(22)34(32,33)29-25/h1-12,17,19,24H,13-16H2,(H,28,31)
InChIKeyDHDHWEXUCKJIEW-UHFFFAOYSA-N
XLogP4.41
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide (CID 55804404) is N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is O=C(NC(c1ccccc1)c1cccc(Cl)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
The InChIKey is DHDHWEXUCKJIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3S/c27-21-10-6-9-20(17-21)24(18-7-2-1-3-8-18)28-26(31)19-13-15-30(16-14-19)25-22-11-4-5-12-23(22)34(32,33)29-25/h1-12,17,19,24H,13-16H2,(H,28,31).
What are the key properties of N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide?
N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide has a molecular weight of 494.02 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55804404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).