1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide

C21H22N4O2S — CID 36900031

IUPAC1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)NCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22N4O2S/c26-20(23-16-6-2-1-3-7-16)15-10-12-25(13-11-15)21(27)22-14-19-24-17-8-4-5-9-18(17)28-19/h1-9,15H,10-14H2,(H,22,27)(H,23,26)
InChIKeyCYPHLJBYQQCDCV-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.86
Rot. Bonds4

About 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide

1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide (PubChem CID 36900031) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
PubChem CID36900031
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)NCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H22N4O2S/c26-20(23-16-6-2-1-3-7-16)15-10-12-25(13-11-15)21(27)22-14-19-24-17-8-4-5-9-18(17)28-19/h1-9,15H,10-14H2,(H,22,27)(H,23,26)
InChIKeyCYPHLJBYQQCDCV-UHFFFAOYSA-N
XLogP3.86
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropanecarbonylamino)benzamide
CID 38135778
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]-N-phenylpiperidine-1-carboxamide
CID 55502240
N-(1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26251597
N-[3-[4-(1,3-benzothiazol-2-ylmethylamino)piperidin-1-yl]phenyl]cyclopropanecarboxamide
CID 26401273
1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55698261
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
CID 78886438
N-(1,3-benzothiazol-2-ylmethyl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 39703925
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54867516
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 46789652

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide (CID 36900031) is 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide is O=C(Nc1ccccc1)C1CCN(C(=O)NCc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide?
The InChIKey is CYPHLJBYQQCDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20(23-16-6-2-1-3-7-16)15-10-12-25(13-11-15)21(27)22-14-19-24-17-8-4-5-9-18(17)28-19/h1-9,15H,10-14H2,(H,22,27)(H,23,26).
What are the key properties of 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide?
1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 36900031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).