N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

C19H14N4O3S2 — CID 40508112

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C19H14N4O3S2/c1-12-4-5-14-16(9-12)28-19(21-14)22(11-13-3-2-8-20-10-13)18(24)15-6-7-17(27-15)23(25)26/h2-10H,11H2,1H3
InChIKeyDDEMPPCCEPSRSL-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.82
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 40508112) has the molecular formula C19H14N4O3S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID40508112
Molecular FormulaC19H14N4O3S2
Molecular Weight410.48 g/mol
Exact Mass410.05
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1
InChIInChI=1S/C19H14N4O3S2/c1-12-4-5-14-16(9-12)28-19(21-14)22(11-13-3-2-8-20-10-13)18(24)15-6-7-17(27-15)23(25)26/h2-10H,11H2,1H3
InChIKeyDDEMPPCCEPSRSL-UHFFFAOYSA-N
XLogP4.82
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
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

3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508102
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41110211
N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40983424
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967247
2-(2,5-dimethylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41342782
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40983297
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41110089
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41110107
N-(6-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-3-ylmethyl)acetamide
CID 40982885
2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40983291
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40982929
N-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41318980

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 40508112) is N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is Cc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc([N+](=O)[O-])s3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is DDEMPPCCEPSRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S2/c1-12-4-5-14-16(9-12)28-19(21-14)22(11-13-3-2-8-20-10-13)18(24)15-6-7-17(27-15)23(25)26/h2-10H,11H2,1H3.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 40508112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).