1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide

C21H16ClN3O2S — CID 90504523

IUPAC1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1nc2cc(NC(=O)C3(c4cc(-c5ccc(Cl)cc5)on4)CC3)ccc2s1
InChIInChI=1S/C21H16ClN3O2S/c1-12-23-16-10-15(6-7-18(16)28-12)24-20(26)21(8-9-21)19-11-17(27-25-19)13-2-4-14(22)5-3-13/h2-7,10-11H,8-9H2,1H3,(H,24,26)
InChIKeyYLBGTDKCUBGMRK-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.58
Rot. Bonds4

About 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide

1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 90504523) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide
PubChem CID90504523
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1nc2cc(NC(=O)C3(c4cc(-c5ccc(Cl)cc5)on4)CC3)ccc2s1
InChIInChI=1S/C21H16ClN3O2S/c1-12-23-16-10-15(6-7-18(16)28-12)24-20(26)21(8-9-21)19-11-17(27-25-19)13-2-4-14(22)5-3-13/h2-7,10-11H,8-9H2,1H3,(H,24,26)
InChIKeyYLBGTDKCUBGMRK-UHFFFAOYSA-N
XLogP5.58
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504433
N-(2-methyl-1,3-benzothiazol-5-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 90502732
N-(1,3-benzodioxol-5-yl)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504429
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-methylcyclopropane-1-carboxamide
CID 90504315
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 90504424
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(3-methyl-2-pyridinyl)cyclopropane-1-carboxamide
CID 90504452
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 90504477
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methylquinolin-5-yl)cyclopropane-1-carboxamide
CID 90504519
N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504125
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N,N-dimethylcyclopropane-1-carboxamide
CID 90504280
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-pyridin-4-ylethyl)cyclopropane-1-carboxamide
CID 90504533
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 90504362

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide (CID 90504523) is 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide is Cc1nc2cc(NC(=O)C3(c4cc(-c5ccc(Cl)cc5)on4)CC3)ccc2s1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is YLBGTDKCUBGMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-12-23-16-10-15(6-7-18(16)28-12)24-20(26)21(8-9-21)19-11-17(27-25-19)13-2-4-14(22)5-3-13/h2-7,10-11H,8-9H2,1H3,(H,24,26).
What are the key properties of 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide?
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 409.90 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(2-methyl-1,3-benzothiazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 90504523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).