N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide

C21H18N4O4S2 — CID 176858724

IUPACN-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide
SMILESCc1ccnc(-c2csc(NC(=O)c3conc3-c3ccc(S(C)(=O)=O)cc3)n2)c1C
InChIInChI=1S/C21H18N4O4S2/c1-12-8-9-22-18(13(12)2)17-11-30-21(23-17)24-20(26)16-10-29-25-19(16)14-4-6-15(7-5-14)31(3,27)28/h4-11H,1-3H3,(H,23,24,26)
InChIKeyNZRDPTMPCBDKGX-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.13
Rot. Bonds5

About N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide

N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide (PubChem CID 176858724) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide
PubChem CID176858724
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC NameN-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide
SMILESCc1ccnc(-c2csc(NC(=O)c3conc3-c3ccc(S(C)(=O)=O)cc3)n2)c1C
InChIInChI=1S/C21H18N4O4S2/c1-12-8-9-22-18(13(12)2)17-11-30-21(23-17)24-20(26)16-10-29-25-19(16)14-4-6-15(7-5-14)31(3,27)28/h4-11H,1-3H3,(H,23,24,26)
InChIKeyNZRDPTMPCBDKGX-UHFFFAOYSA-N
XLogP4.13
TPSA115.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)pyridine-3-carboxamide
CID 176859725
N-[4-(3-methyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-pyrazin-2-yl-1,2-oxazole-4-carboxamide
CID 176859817
2-chloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 9246487
2-chloro-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfonylbenzamide
CID 26066333
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 41189986
2-methyl-5-methylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 26362533
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylsulfonylbenzamide
CID 26066659
N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 43981157
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 55922780
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 9246518
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
CID 7565614
N-[4-(4-benzylphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 16799686

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide (CID 176858724) is N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide is Cc1ccnc(-c2csc(NC(=O)c3conc3-c3ccc(S(C)(=O)=O)cc3)n2)c1C.
What is the InChIKey of N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide?
The InChIKey is NZRDPTMPCBDKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-12-8-9-22-18(13(12)2)17-11-30-21(23-17)24-20(26)16-10-29-25-19(16)14-4-6-15(7-5-14)31(3,27)28/h4-11H,1-3H3,(H,23,24,26).
What are the key properties of N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide?
N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethyl-2-pyridinyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 176858724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).