(3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide

C21H22N4O2S — CID 34548052

IUPAC(3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide
SMILESNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C21H22N4O2S/c22-21(27)25-11-3-4-15(13-25)20(26)23-16-9-7-14(8-10-16)12-19-24-17-5-1-2-6-18(17)28-19/h1-2,5-10,15H,3-4,11-13H2,(H2,22,27)(H,23,26)/t15-/m0/s1
InChIKeyNEBLVFYLZVDDAX-HNNXBMFYSA-N
MW394.50 g/mol
LogP3.62
Rot. Bonds4

About (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide

(3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide (PubChem CID 34548052) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide
PubChem CID34548052
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide
SMILESNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C21H22N4O2S/c22-21(27)25-11-3-4-15(13-25)20(26)23-16-9-7-14(8-10-16)12-19-24-17-5-1-2-6-18(17)28-19/h1-2,5-10,15H,3-4,11-13H2,(H2,22,27)(H,23,26)/t15-/m0/s1
InChIKeyNEBLVFYLZVDDAX-HNNXBMFYSA-N
XLogP3.62
TPSA88.32 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 ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide
CID 34548047
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-3-carboxamide
CID 119268823
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119268822
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-oxo-2-[3-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 166232539
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42117230
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78868570
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46636011
4-[(1-carbamoylpiperidine-3-carbonyl)amino]benzoic acid
CID 43170125
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 16547428
1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
CID 36900031
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 39977455

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide (CID 34548052) is (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide is NC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)C1.
What is the InChIKey of (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide?
The InChIKey is NEBLVFYLZVDDAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c22-21(27)25-11-3-4-15(13-25)20(26)23-16-9-7-14(8-10-16)12-19-24-17-5-1-2-6-18(17)28-19/h1-2,5-10,15H,3-4,11-13H2,(H2,22,27)(H,23,26)/t15-/m0/s1.
What are the key properties of (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide?
(3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 34548052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).