3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide

C21H22N4O3S — CID 17488727

IUPAC3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESCOc1ccc2nc(NC(=O)C3CCCN(C(=O)Nc4ccccc4)C3)sc2c1
InChIInChI=1S/C21H22N4O3S/c1-28-16-9-10-17-18(12-16)29-20(23-17)24-19(26)14-6-5-11-25(13-14)21(27)22-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyNHPBMQDJOARXEM-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.19
Rot. Bonds4

About 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide

3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide (PubChem CID 17488727) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
PubChem CID17488727
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
SMILESCOc1ccc2nc(NC(=O)C3CCCN(C(=O)Nc4ccccc4)C3)sc2c1
InChIInChI=1S/C21H22N4O3S/c1-28-16-9-10-17-18(12-16)29-20(23-17)24-19(26)14-6-5-11-25(13-14)21(27)22-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyNHPBMQDJOARXEM-UHFFFAOYSA-N
XLogP4.19
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 30706906
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60521447
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
(3S)-1-(4-fluorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 94858021
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
(3R)-3-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 41036902
(3R)-1-(cyclopropanecarbonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 94819627
3-(4-methoxybenzoyl)-N-phenylpiperidine-1-carboxamide
CID 110394709
N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 21168405
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55628957
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylphenyl)piperidine-3-carboxamide
CID 90611939
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425

Frequently Asked Questions

What is the IUPAC name of 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide (CID 17488727) is 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide is COc1ccc2nc(NC(=O)C3CCCN(C(=O)Nc4ccccc4)C3)sc2c1.
What is the InChIKey of 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide?
The InChIKey is NHPBMQDJOARXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-16-9-10-17-18(12-16)29-20(23-17)24-19(26)14-6-5-11-25(13-14)21(27)22-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3,(H,22,27)(H,23,24,26).
What are the key properties of 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide?
3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 17488727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).