4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide

C19H18N4O3S — CID 9107897

IUPAC4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCC[C@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O3S/c20-18(24)12-7-8-15(16(10-12)23(25)26)22-9-3-4-13(11-22)19-21-14-5-1-2-6-17(14)27-19/h1-2,5-8,10,13H,3-4,9,11H2,(H2,20,24)/t13-/m0/s1
InChIKeyVQRMEAKULXCFPE-ZDUSSCGKSA-N
MW382.45 g/mol
LogP3.69
Rot. Bonds4

About 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide

4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide (PubChem CID 9107897) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide
PubChem CID9107897
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(N2CCC[C@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O3S/c20-18(24)12-7-8-15(16(10-12)23(25)26)22-9-3-4-13(11-22)19-21-14-5-1-2-6-17(14)27-19/h1-2,5-8,10,13H,3-4,9,11H2,(H2,20,24)/t13-/m0/s1
InChIKeyVQRMEAKULXCFPE-ZDUSSCGKSA-N
XLogP3.69
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 9107870
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzothiazole
CID 7922983
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3339886
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9233562
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
CID 9489127
[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]urea
CID 9223949

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide (CID 9107897) is 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide is NC(=O)c1ccc(N2CCC[C@H](c3nc4ccccc4s3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide?
The InChIKey is VQRMEAKULXCFPE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N4O3S/c20-18(24)12-7-8-15(16(10-12)23(25)26)22-9-3-4-13(11-22)19-21-14-5-1-2-6-17(14)27-19/h1-2,5-8,10,13H,3-4,9,11H2,(H2,20,24)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide?
4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide has a molecular weight of 382.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 9107897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).