N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

C17H13N5O3S2 — CID 19496708

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cccc2sc(NC(=O)c3cc(Cn4ccc([N+](=O)[O-])n4)cs3)nc12
InChIInChI=1S/C17H13N5O3S2/c1-10-3-2-4-12-15(10)18-17(27-12)19-16(23)13-7-11(9-26-13)8-21-6-5-14(20-21)22(24)25/h2-7,9H,8H2,1H3,(H,18,19,23)
InChIKeyUXPCIWLBMWJFCY-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.07
Rot. Bonds5

About N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide

N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 19496708) has the molecular formula C17H13N5O3S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID19496708
Molecular FormulaC17H13N5O3S2
Molecular Weight399.46 g/mol
Exact Mass399.05
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cccc2sc(NC(=O)c3cc(Cn4ccc([N+](=O)[O-])n4)cs3)nc12
InChIInChI=1S/C17H13N5O3S2/c1-10-3-2-4-12-15(10)18-17(27-12)19-16(23)13-7-11(9-26-13)8-21-6-5-14(20-21)22(24)25/h2-7,9H,8H2,1H3,(H,18,19,23)
InChIKeyUXPCIWLBMWJFCY-UHFFFAOYSA-N
XLogP4.07
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19489061
4-[(3-nitropyrazol-1-yl)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 19496745
4-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 19484376
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 55985259
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496798
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 18276009
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496618
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide
CID 18138513
2-benzamido-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 16914998

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 19496708) is N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1cccc2sc(NC(=O)c3cc(Cn4ccc([N+](=O)[O-])n4)cs3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is UXPCIWLBMWJFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S2/c1-10-3-2-4-12-15(10)18-17(27-12)19-16(23)13-7-11(9-26-13)8-21-6-5-14(20-21)22(24)25/h2-7,9H,8H2,1H3,(H,18,19,23).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-4-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19496708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).