N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide

C21H21BrN2O3S — CID 22433180

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(OC)cc(OC)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C21H21BrN2O3S/c1-4-9-24(20(25)15-10-17(26-2)12-18(11-15)27-3)21-23-19(13-28-21)14-5-7-16(22)8-6-14/h5-8,10-13H,4,9H2,1-3H3
InChIKeyHJGYUAZCYYYEIN-UHFFFAOYSA-N
MW461.38 g/mol
LogP5.65
Rot. Bonds7

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide (PubChem CID 22433180) has the molecular formula C21H21BrN2O3S and a molecular weight of 461.38 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide
PubChem CID22433180
Molecular FormulaC21H21BrN2O3S
Molecular Weight461.38 g/mol
Exact Mass460.05
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(OC)cc(OC)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C21H21BrN2O3S/c1-4-9-24(20(25)15-10-17(26-2)12-18(11-15)27-3)21-23-19(13-28-21)14-5-7-16(22)8-6-14/h5-8,10-13H,4,9H2,1-3H3
InChIKeyHJGYUAZCYYYEIN-UHFFFAOYSA-N
XLogP5.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-tert-butyl-N-propylbenzamide
CID 22433145
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-propylfuran-2-carboxamide
CID 22433175
N-[3-(diethylamino)propyl]-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3170750
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-ethyl-2-methoxybenzamide
CID 22433390
4-tert-butyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-propylbenzamide
CID 22433301
N-benzyl-4-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 1172662
3-methoxy-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 8871693
N-[3-(diethylamino)propyl]-3,4,5-trimethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173578
3-(2,5-dimethoxyphenyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1-propylurea
CID 22433461
N-ethyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 862702
4-fluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)benzamide
CID 1172758
3,5-dimethoxy-N-methyl-N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 53377425

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide (CID 22433180) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide is CCCN(C(=O)c1cc(OC)cc(OC)c1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide?
The InChIKey is HJGYUAZCYYYEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3S/c1-4-9-24(20(25)15-10-17(26-2)12-18(11-15)27-3)21-23-19(13-28-21)14-5-7-16(22)8-6-14/h5-8,10-13H,4,9H2,1-3H3.
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide has a molecular weight of 461.38 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-N-propylbenzamide is sourced from PubChem (CID 22433180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).