N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide

C17H22N4O3S — CID 91646317

IUPACN,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N(C)C(C)c1sc(C(C)C)nc1C
InChIInChI=1S/C17H22N4O3S/c1-9(2)16-19-11(4)15(25-16)12(5)20(6)17(22)14-7-13(21(23)24)8-18-10(14)3/h7-9,12H,1-6H3
InChIKeyMBUPYPHQVINHTG-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.02
Rot. Bonds5

About N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide

N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide (PubChem CID 91646317) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide
PubChem CID91646317
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N(C)C(C)c1sc(C(C)C)nc1C
InChIInChI=1S/C17H22N4O3S/c1-9(2)16-19-11(4)15(25-16)12(5)20(6)17(22)14-7-13(21(23)24)8-18-10(14)3/h7-9,12H,1-6H3
InChIKeyMBUPYPHQVINHTG-UHFFFAOYSA-N
XLogP4.02
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-aminopropan-2-yl)-N,2-dimethyl-5-nitropyridine-3-carboxamide
CID 119583999
2-methyl-N-(4-methylphenyl)-5-nitro-N-propan-2-ylpyridine-3-carboxamide
CID 71934476
2-[(2-methyl-5-nitropyridine-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120518170
1-ethyl-N-methyl-N-[(1R)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]pyrazole-4-carboxamide
CID 97060197
N-methyl-N-[(1R)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide
CID 124743410
2-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
2-amino-N-butan-2-yl-N-methyl-5-nitropyridine-3-carboxamide
CID 104589876
N-[(2-hydroxycyclopentyl)methyl]-N,2-dimethyl-5-nitropyridine-3-carboxamide
CID 109400050
(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119655604
N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 119553240
4-methyl-2-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]pentanoic acid
CID 120528434

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide (CID 91646317) is N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide is Cc1ncc([N+](=O)[O-])cc1C(=O)N(C)C(C)c1sc(C(C)C)nc1C.
What is the InChIKey of N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide?
The InChIKey is MBUPYPHQVINHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-9(2)16-19-11(4)15(25-16)12(5)20(6)17(22)14-7-13(21(23)24)8-18-10(14)3/h7-9,12H,1-6H3.
What are the key properties of N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide?
N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 91646317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).