2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide

C22H31N3O3S — CID 11395966

IUPAC2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide
SMILESCCCOc1cc(NC(=O)CC(C)CC(C)(C)C)ccc1C(=O)Nc1nccs1
InChIInChI=1S/C22H31N3O3S/c1-6-10-28-18-13-16(24-19(26)12-15(2)14-22(3,4)5)7-8-17(18)20(27)25-21-23-9-11-29-21/h7-9,11,13,15H,6,10,12,14H2,1-5H3,(H,24,26)(H,23,25,27)
InChIKeyMCJRQXXHSZNSFU-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.59
Rot. Bonds9

About 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide

2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide (PubChem CID 11395966) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide.

Molecular Properties

Compound Name2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide
PubChem CID11395966
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide
SMILESCCCOc1cc(NC(=O)CC(C)CC(C)(C)C)ccc1C(=O)Nc1nccs1
InChIInChI=1S/C22H31N3O3S/c1-6-10-28-18-13-16(24-19(26)12-15(2)14-22(3,4)5)7-8-17(18)20(27)25-21-23-9-11-29-21/h7-9,11,13,15H,6,10,12,14H2,1-5H3,(H,24,26)(H,23,25,27)
InChIKeyMCJRQXXHSZNSFU-UHFFFAOYSA-N
XLogP5.59
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide
CID 86046963
4-amino-2-(2-methoxyethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 86046967
3-methoxy-4-propoxy-N-(1,3-thiazol-2-yl)benzamide
CID 2083346
(3S)-N-[(2R)-butan-2-yl]-3,5,5-trimethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide
CID 7350033
(3R)-3-methyl-N'-(1,3-thiazol-2-yl)pentanediamide
CID 20712410
4-butoxy-3-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 2666591
3,5,5-trimethyl-N-(2-methylpropyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]hexanamide
CID 4550970
2-[(2-methylpropan-2-yl)oxy]-N-(1,3-thiazol-2-yl)benzamide
CID 110464702
3-propoxy-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361447
5-bromo-2-(2-methoxyethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 15943059
4-(2-methoxyethoxy)-1-methyl-6-oxo-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 132532959
2-ethoxy-N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 9321520

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide?
The IUPAC name of 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide (CID 11395966) is 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide.
What is the SMILES notation for 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide?
The canonical SMILES for 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide is CCCOc1cc(NC(=O)CC(C)CC(C)(C)C)ccc1C(=O)Nc1nccs1.
What is the InChIKey of 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide?
The InChIKey is MCJRQXXHSZNSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-6-10-28-18-13-16(24-19(26)12-15(2)14-22(3,4)5)7-8-17(18)20(27)25-21-23-9-11-29-21/h7-9,11,13,15H,6,10,12,14H2,1-5H3,(H,24,26)(H,23,25,27).
What are the key properties of 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide?
2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide has a molecular weight of 417.58 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide is sourced from PubChem (CID 11395966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).