N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide

C18H18N4O4S — CID 16746099

IUPACN-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide
SMILESCc1nc(C(=O)NC2CC2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C18H18N4O4S/c1-10-15(27-17(19-10)16(23)20-12-6-7-12)18(2)9-14(21-26-18)11-4-3-5-13(8-11)22(24)25/h3-5,8,12H,6-7,9H2,1-2H3,(H,20,23)
InChIKeyOUGAMBLBMVQVTO-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.29
Rot. Bonds5

About N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide

N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide (PubChem CID 16746099) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide
PubChem CID16746099
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC NameN-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide
SMILESCc1nc(C(=O)NC2CC2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C18H18N4O4S/c1-10-15(27-17(19-10)16(23)20-12-6-7-12)18(2)9-14(21-26-18)11-4-3-5-13(8-11)22(24)25/h3-5,8,12H,6-7,9H2,1-2H3,(H,20,23)
InChIKeyOUGAMBLBMVQVTO-UHFFFAOYSA-N
XLogP3.29
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

4-methyl-5-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 16746076
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887
N-cyclopentyl-3-methyl-6-(3-nitrophenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 171315528
(5R)-5-ethenyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-ol
CID 122208756
N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide
CID 5035480
2-(3-chlorophenyl)-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3,4-oxadiazole
CID 24789316
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
N-[[2-methyl-6-(3-nitrophenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 82453445
N-(2-methylpiperidin-4-yl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120602389
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
CID 172904128
(5R)-7-(3,4-dimethylphenyl)-3-(3-nitrophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7633164

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide (CID 16746099) is N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide is Cc1nc(C(=O)NC2CC2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is OUGAMBLBMVQVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-10-15(27-17(19-10)16(23)20-12-6-7-12)18(2)9-14(21-26-18)11-4-3-5-13(8-11)22(24)25/h3-5,8,12H,6-7,9H2,1-2H3,(H,20,23).
What are the key properties of N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide?
N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 16746099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).