N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide

C19H20N6O4S — CID 3119323

IUPACN-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C19H20N6O4S/c1-24-16(14(10-20-24)25(28)29)18(27)21-12-7-8-13-15(9-12)30-19(22-13)23-17(26)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,21,27)(H,22,23,26)
InChIKeySIDQDCZFFLLRCH-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.71
Rot. Bonds5

About N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide

N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 3119323) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID3119323
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC NameN-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C19H20N6O4S/c1-24-16(14(10-20-24)25(28)29)18(27)21-12-7-8-13-15(9-12)30-19(22-13)23-17(26)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,21,27)(H,22,23,26)
InChIKeySIDQDCZFFLLRCH-UHFFFAOYSA-N
XLogP3.71
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 3119323) is N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is SIDQDCZFFLLRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-24-16(14(10-20-24)25(28)29)18(27)21-12-7-8-13-15(9-12)30-19(22-13)23-17(26)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,21,27)(H,22,23,26).
What are the key properties of N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 3119323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).