3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C21H24N4O3S — CID 29428039

IUPAC3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H24N4O3S/c1-2-11-24(21-22-16-7-3-4-8-19(16)29-21)20(26)15-9-10-17(18(14-15)25(27)28)23-12-5-6-13-23/h2,9-10,14H,1,3-8,11-13H2
InChIKeyGNBSBOKJSWIHMW-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.36
Rot. Bonds6

About 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 29428039) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID29428039
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESC=CCN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C21H24N4O3S/c1-2-11-24(21-22-16-7-3-4-8-19(16)29-21)20(26)15-9-10-17(18(14-15)25(27)28)23-12-5-6-13-23/h2,9-10,14H,1,3-8,11-13H2
InChIKeyGNBSBOKJSWIHMW-UHFFFAOYSA-N
XLogP4.36
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 26723056
3-(2-methylpiperidin-1-yl)sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 55329876
4-(propan-2-ylsulfamoyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43039321
3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 24627468
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 43961755
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 26883698
N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 31180135
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 43961783
7-methyl-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 17448826
N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thieno[2,3-c]pyridine-7-carboxamide
CID 126825670
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43962541
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 43961891

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 29428039) is 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is C=CCN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2c(s1)CCCC2.
What is the InChIKey of 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is GNBSBOKJSWIHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-11-24(21-22-16-7-3-4-8-19(16)29-21)20(26)15-9-10-17(18(14-15)25(27)28)23-12-5-6-13-23/h2,9-10,14H,1,3-8,11-13H2.
What are the key properties of 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 412.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-prop-2-enyl-4-pyrrolidin-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 29428039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).