3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide

C19H17N5O3S — CID 40676286

IUPAC3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3S/c25-18(22-19-21-15(12-28-19)14-4-3-7-20-11-14)13-5-6-16(17(10-13)24(26)27)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9H2,(H,21,22,25)
InChIKeyMWOWPRUEDVAJSZ-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.97
Rot. Bonds5

About 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide

3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide (PubChem CID 40676286) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
PubChem CID40676286
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1nc(-c2cccnc2)cs1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3S/c25-18(22-19-21-15(12-28-19)14-4-3-7-20-11-14)13-5-6-16(17(10-13)24(26)27)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9H2,(H,21,22,25)
InChIKeyMWOWPRUEDVAJSZ-UHFFFAOYSA-N
XLogP3.97
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 17110860
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108727383
4-morpholin-4-yl-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 5214969
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034
3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108748413
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 24650276
3-nitro-4-(1-pyridin-2-ylethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 55997438
N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114137
3-nitro-4-piperidin-1-yl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 3388977
4-morpholin-4-yl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 162386909
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-imidazol-1-yl-3-nitrobenzamide
CID 112760807

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide (CID 40676286) is 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide is O=C(Nc1nc(-c2cccnc2)cs1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide?
The InChIKey is MWOWPRUEDVAJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c25-18(22-19-21-15(12-28-19)14-4-3-7-20-11-14)13-5-6-16(17(10-13)24(26)27)23-8-1-2-9-23/h3-7,10-12H,1-2,8-9H2,(H,21,22,25).
What are the key properties of 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide has a molecular weight of 395.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 40676286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).