N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C21H22ClN3O2S — CID 90611359

IUPACN-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(c3nc4ccc(C)cc4s3)CC2)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-13-3-5-17-19(11-13)28-21(24-17)25-9-7-14(8-10-25)20(26)23-15-4-6-18(27-2)16(22)12-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,26)
InChIKeyRYQSBIWDUBRNBX-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.12
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 90611359) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
PubChem CID90611359
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(c3nc4ccc(C)cc4s3)CC2)cc1Cl
InChIInChI=1S/C21H22ClN3O2S/c1-13-3-5-17-19(11-13)28-21(24-17)25-9-7-14(8-10-25)20(26)23-15-4-6-18(27-2)16(22)12-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,26)
InChIKeyRYQSBIWDUBRNBX-UHFFFAOYSA-N
XLogP5.12
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128234
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 90611508
N-(2,4-dimethylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611532
1-(1,3-benzothiazol-2-yl)-N-(4-methylphenyl)piperidine-4-carboxamide
CID 90609323
N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 20886703
N-(3-chloro-4-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carboxamide
CID 155538729
1-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609369
N-(3-chloro-4-methoxyphenyl)-1-(2-methylthieno[3,2-c]pyridin-4-yl)piperidine-4-carboxamide
CID 155566952
N-(2-methoxy-5-methylphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90611784
N-[4-(dimethylamino)phenyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611514
N-(3-chloro-4-methoxyphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113007389
1-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43815632

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 90611359) is N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(c3nc4ccc(C)cc4s3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is RYQSBIWDUBRNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-3-5-17-19(11-13)28-21(24-17)25-9-7-14(8-10-25)20(26)23-15-4-6-18(27-2)16(22)12-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 90611359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).