N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide

C20H19BrN4O2S — CID 27453484

IUPACN-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
SMILESCc1cc(NC(=O)CCc2csc(NC(=O)Nc3ccccc3)n2)ccc1Br
InChIInChI=1S/C20H19BrN4O2S/c1-13-11-15(7-9-17(13)21)22-18(26)10-8-16-12-28-20(24-16)25-19(27)23-14-5-3-2-4-6-14/h2-7,9,11-12H,8,10H2,1H3,(H,22,26)(H2,23,24,25,27)
InChIKeyQUEJKHRNCYYLRB-UHFFFAOYSA-N
MW459.37 g/mol
LogP5.43
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide

N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide (PubChem CID 27453484) has the molecular formula C20H19BrN4O2S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
PubChem CID27453484
Molecular FormulaC20H19BrN4O2S
Molecular Weight459.37 g/mol
Exact Mass458.04
IUPAC NameN-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
SMILESCc1cc(NC(=O)CCc2csc(NC(=O)Nc3ccccc3)n2)ccc1Br
InChIInChI=1S/C20H19BrN4O2S/c1-13-11-15(7-9-17(13)21)22-18(26)10-8-16-12-28-20(24-16)25-19(27)23-14-5-3-2-4-6-14/h2-7,9,11-12H,8,10H2,1H3,(H,22,26)(H2,23,24,25,27)
InChIKeyQUEJKHRNCYYLRB-UHFFFAOYSA-N
XLogP5.43
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453418
N-(2,4-dimethylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453456
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453324
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(3-methylphenyl)propanamide
CID 27454022
N-(3,5-dimethylphenyl)-3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27453781
N-naphthalen-1-yl-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453444
N-(3-bromophenyl)-3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27454039
ethyl 4-[3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 27454070
3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 27377304
N-[4-[3-(4-bromoanilino)-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
CID 42208842
N-(3-chloro-4-fluorophenyl)-3-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]propanamide
CID 27454084
N-cyclopentyl-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453362

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide (CID 27453484) is N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide is Cc1cc(NC(=O)CCc2csc(NC(=O)Nc3ccccc3)n2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The InChIKey is QUEJKHRNCYYLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2S/c1-13-11-15(7-9-17(13)21)22-18(26)10-8-16-12-28-20(24-16)25-19(27)23-14-5-3-2-4-6-14/h2-7,9,11-12H,8,10H2,1H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide has a molecular weight of 459.37 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 27453484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).