N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide

C21H20ClN3O2S — CID 26708433

IUPACN-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C21H20ClN3O2S/c1-14-4-2-3-5-18(14)20(27)23-11-10-19(26)25-21-24-13-17(28-21)12-15-6-8-16(22)9-7-15/h2-9,13H,10-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyUXGSGEPQJRBGQE-UHFFFAOYSA-N
MW413.93 g/mol
LogP4.45
Rot. Bonds7

About N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide

N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide (PubChem CID 26708433) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide
PubChem CID26708433
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC NameN-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C21H20ClN3O2S/c1-14-4-2-3-5-18(14)20(27)23-11-10-19(26)25-21-24-13-17(28-21)12-15-6-8-16(22)9-7-15/h2-9,13H,10-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyUXGSGEPQJRBGQE-UHFFFAOYSA-N
XLogP4.45
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 24645705
2-chloro-N-[(2S)-1-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 24575713
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfanylbenzamide
CID 18209053
N-[2-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 26011622
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 18827810
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 3925208
2-benzylsulfanyl-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23854688
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 30291826
4-(4-chlorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-oxobutanamide
CID 55384945
3-chloro-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 23791817
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2,6-dimethylanilino)acetamide
CID 2240018

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide?
The IUPAC name of N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide (CID 26708433) is N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide?
The InChIKey is UXGSGEPQJRBGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-14-4-2-3-5-18(14)20(27)23-11-10-19(26)25-21-24-13-17(28-21)12-15-6-8-16(22)9-7-15/h2-9,13H,10-12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide?
N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide has a molecular weight of 413.93 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2-methylbenzamide is sourced from PubChem (CID 26708433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).