N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C21H19ClN4O3S — CID 55737001

IUPACN-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-12-18(30-21(26-12)15-3-2-4-16(22)9-15)20(29)24-10-13-5-7-14(8-6-13)19(28)25-11-17(23)27/h2-9H,10-11H2,1H3,(H2,23,27)(H,24,29)(H,25,28)
InChIKeyXMAVYTVEGYMSRP-UHFFFAOYSA-N
MW442.93 g/mol
LogP2.92
Rot. Bonds7

About N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55737001) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55737001
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC NameN-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1
InChIInChI=1S/C21H19ClN4O3S/c1-12-18(30-21(26-12)15-3-2-4-16(22)9-15)20(29)24-10-13-5-7-14(8-6-13)19(28)25-11-17(23)27/h2-9H,10-11H2,1H3,(H2,23,27)(H,24,29)(H,25,28)
InChIKeyXMAVYTVEGYMSRP-UHFFFAOYSA-N
XLogP2.92
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-4-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 38123393
N-[(3-chlorophenyl)methyl]-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 18279656
3-chloro-N-[2-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 24553417
2-(4-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24948936
2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 27674957
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-6-(3-bromophenyl)-2-methylpyridine-3-carboxamide
CID 46494521
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
2-(3-chlorophenyl)-4-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 55954545
N-[(4-acetamidophenyl)methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 24628898
2-(3-chlorophenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 46469744
2-(3-chlorophenyl)-N-(2,6-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 60599394
2-(2-chlorophenyl)-N-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084095

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 55737001) is N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1.
What is the InChIKey of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is XMAVYTVEGYMSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-12-18(30-21(26-12)15-3-2-4-16(22)9-15)20(29)24-10-13-5-7-14(8-6-13)19(28)25-11-17(23)27/h2-9H,10-11H2,1H3,(H2,23,27)(H,24,29)(H,25,28).
What are the key properties of N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 442.93 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55737001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).