4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole

C21H22N2O2S3 — CID 46392980

IUPAC4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c(C)s2)sc1C
InChIInChI=1S/C21H22N2O2S3/c1-14-15(2)27-21(22-14)19-13-20(16(3)26-19)28(24,25)23-11-9-18(10-12-23)17-7-5-4-6-8-17/h4-9,13H,10-12H2,1-3H3
InChIKeyWWJQRXTZPSJEDJ-UHFFFAOYSA-N
MW430.62 g/mol
LogP5.27
Rot. Bonds4

About 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole

4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole (PubChem CID 46392980) has the molecular formula C21H22N2O2S3 and a molecular weight of 430.62 g/mol. Its IUPAC name is 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole
PubChem CID46392980
Molecular FormulaC21H22N2O2S3
Molecular Weight430.62 g/mol
Exact Mass430.08
IUPAC Name4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c(C)s2)sc1C
InChIInChI=1S/C21H22N2O2S3/c1-14-15(2)27-21(22-14)19-13-20(16(3)26-19)28(24,25)23-11-9-18(10-12-23)17-7-5-4-6-8-17/h4-9,13H,10-12H2,1-3H3
InChIKeyWWJQRXTZPSJEDJ-UHFFFAOYSA-N
XLogP5.27
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole (CID 46392980) is 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole is Cc1nc(-c2cc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c(C)s2)sc1C.
What is the InChIKey of 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole?
The InChIKey is WWJQRXTZPSJEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S3/c1-14-15(2)27-21(22-14)19-13-20(16(3)26-19)28(24,25)23-11-9-18(10-12-23)17-7-5-4-6-8-17/h4-9,13H,10-12H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole?
4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole has a molecular weight of 430.62 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[5-methyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 46392980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).