[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone

C17H16N4O3S — CID 9489127

IUPAC[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C17H16N4O3S/c22-17(14-8-12(9-18-14)21(23)24)20-7-3-4-11(10-20)16-19-13-5-1-2-6-15(13)25-16/h1-2,5-6,8-9,11,18H,3-4,7,10H2/t11-/m0/s1
InChIKeySGALANOSNUOZNH-NSHDSACASA-N
MW356.41 g/mol
LogP3.55
Rot. Bonds3

About [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone (PubChem CID 9489127) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
PubChem CID9489127
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C17H16N4O3S/c22-17(14-8-12(9-18-14)21(23)24)20-7-3-4-11(10-20)16-19-13-5-1-2-6-15(13)25-16/h1-2,5-6,8-9,11,18H,3-4,7,10H2/t11-/m0/s1
InChIKeySGALANOSNUOZNH-NSHDSACASA-N
XLogP3.55
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9223935
[(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
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 8849883
(E)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 9235430
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9233562
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone
CID 9235714
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 9235459

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone (CID 9489127) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone is O=C(c1cc([N+](=O)[O-])c[nH]1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
The InChIKey is SGALANOSNUOZNH-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-17(14-8-12(9-18-14)21(23)24)20-7-3-4-11(10-20)16-19-13-5-1-2-6-15(13)25-16/h1-2,5-6,8-9,11,18H,3-4,7,10H2/t11-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone?
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone has a molecular weight of 356.41 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 9489127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).