2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide

C23H25BrN2O5S — CID 19195145

IUPAC2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)n2)cc1
InChIInChI=1S/C23H25BrN2O5S/c1-5-6-11-31-15-9-7-14(8-10-15)17-13-32-23(25-17)26-22(27)16-12-18(28-2)20(29-3)21(30-4)19(16)24/h7-10,12-13H,5-6,11H2,1-4H3,(H,25,26,27)
InChIKeyNQPFECINVFPXML-UHFFFAOYSA-N
MW521.43 g/mol
LogP6.03
Rot. Bonds10

About 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide

2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 19195145) has the molecular formula C23H25BrN2O5S and a molecular weight of 521.43 g/mol. Its IUPAC name is 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID19195145
Molecular FormulaC23H25BrN2O5S
Molecular Weight521.43 g/mol
Exact Mass520.07
IUPAC Name2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCCCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)n2)cc1
InChIInChI=1S/C23H25BrN2O5S/c1-5-6-11-31-15-9-7-14(8-10-15)17-13-32-23(25-17)26-22(27)16-12-18(28-2)20(29-3)21(30-4)19(16)24/h7-10,12-13H,5-6,11H2,1-4H3,(H,25,26,27)
InChIKeyNQPFECINVFPXML-UHFFFAOYSA-N
XLogP6.03
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1186583
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 19197481
4,5-dibromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 19197494
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
2,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748148
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-4,6-dimethylpyridine-2-carboxamide
CID 19224461
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093
3,4,5-trimethoxy-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3917091
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590
3,5-dibromo-2-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 17117064
2,5-dimethoxy-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 16557171
2,5-dimethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4591779

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 19195145) is 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide is CCCCOc1ccc(-c2csc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)n2)cc1.
What is the InChIKey of 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is NQPFECINVFPXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O5S/c1-5-6-11-31-15-9-7-14(8-10-15)17-13-32-23(25-17)26-22(27)16-12-18(28-2)20(29-3)21(30-4)19(16)24/h7-10,12-13H,5-6,11H2,1-4H3,(H,25,26,27).
What are the key properties of 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide?
2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 521.43 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 19195145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).