3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide

C16H19N3O3S — CID 134041757

IUPAC3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCc1ccc(-c2csc(NC(=O)CC(C)(C)C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S/c1-10-5-6-11(7-13(10)19(21)22)12-9-23-15(17-12)18-14(20)8-16(2,3)4/h5-7,9H,8H2,1-4H3,(H,17,18,20)
InChIKeyOZECACSLJVTPHX-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.40
Rot. Bonds4

About 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide

3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 134041757) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
PubChem CID134041757
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
SMILESCc1ccc(-c2csc(NC(=O)CC(C)(C)C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O3S/c1-10-5-6-11(7-13(10)19(21)22)12-9-23-15(17-12)18-14(20)8-16(2,3)4/h5-7,9H,8H2,1-4H3,(H,17,18,20)
InChIKeyOZECACSLJVTPHX-UHFFFAOYSA-N
XLogP4.40
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-cyclopentyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 71943790
3-(4-fluorophenyl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 134041781
N-methyl-4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-amine
CID 9011754
3-cyclopentylsulfonyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 55759416
3-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylpropanamide
CID 55493747
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
2,5-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 134041759
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 86913456
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 17404606
5-(tert-butylsulfamoyl)-2-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 55469346
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 55870173
(E)-3-(5-methylfuran-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 134041791

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide (CID 134041757) is 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is Cc1ccc(-c2csc(NC(=O)CC(C)(C)C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is OZECACSLJVTPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-5-6-11(7-13(10)19(21)22)12-9-23-15(17-12)18-14(20)8-16(2,3)4/h5-7,9H,8H2,1-4H3,(H,17,18,20).
What are the key properties of 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide?
3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 333.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 134041757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).