N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C21H18ClN3O3S — CID 30685327

IUPACN-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCc1ccc(Cc2cnc(NC(=O)CCn3c(=O)oc4ccccc43)s2)cc1Cl
InChIInChI=1S/C21H18ClN3O3S/c1-13-6-7-14(11-16(13)22)10-15-12-23-20(29-15)24-19(26)8-9-25-17-4-2-3-5-18(17)28-21(25)27/h2-7,11-12H,8-10H2,1H3,(H,23,24,26)
InChIKeyMZCYQWQACRJOPW-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.63
Rot. Bonds6

About N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 30685327) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID30685327
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC NameN-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCc1ccc(Cc2cnc(NC(=O)CCn3c(=O)oc4ccccc43)s2)cc1Cl
InChIInChI=1S/C21H18ClN3O3S/c1-13-6-7-14(11-16(13)22)10-15-12-23-20(29-15)24-19(26)8-9-25-17-4-2-3-5-18(17)28-21(25)27/h2-7,11-12H,8-10H2,1H3,(H,23,24,26)
InChIKeyMZCYQWQACRJOPW-UHFFFAOYSA-N
XLogP4.63
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-oxo-1,3-benzoxazol-3-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 24573134
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 17034914
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 16561505
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]butanamide
CID 46535675
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-5-methylfuran-2-carboxamide
CID 18827803
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46536689
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 6488306
4-amino-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587828
3-(3-chloro-4-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 24555170
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 75869209
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 55810195
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 18836200

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 30685327) is N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is Cc1ccc(Cc2cnc(NC(=O)CCn3c(=O)oc4ccccc43)s2)cc1Cl.
What is the InChIKey of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is MZCYQWQACRJOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-13-6-7-14(11-16(13)22)10-15-12-23-20(29-15)24-19(26)8-9-25-17-4-2-3-5-18(17)28-21(25)27/h2-7,11-12H,8-10H2,1H3,(H,23,24,26).
What are the key properties of N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 427.91 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 30685327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).