4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide

C20H18N2OS3 — CID 46807139

IUPAC4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(C4SCCS4)cc3)c2)cs1
InChIInChI=1S/C20H18N2OS3/c1-13-21-18(12-26-13)16-3-2-4-17(11-16)22-19(23)14-5-7-15(8-6-14)20-24-9-10-25-20/h2-8,11-12,20H,9-10H2,1H3,(H,22,23)
InChIKeyPUFCJRWZCMSTPT-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.85
Rot. Bonds4

About 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide

4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide (PubChem CID 46807139) has the molecular formula C20H18N2OS3 and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
PubChem CID46807139
Molecular FormulaC20H18N2OS3
Molecular Weight398.58 g/mol
Exact Mass398.06
IUPAC Name4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(C4SCCS4)cc3)c2)cs1
InChIInChI=1S/C20H18N2OS3/c1-13-21-18(12-26-13)16-3-2-4-17(11-16)22-19(23)14-5-7-15(8-6-14)20-24-9-10-25-20/h2-8,11-12,20H,9-10H2,1H3,(H,22,23)
InChIKeyPUFCJRWZCMSTPT-UHFFFAOYSA-N
XLogP5.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934
3-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 1362516
3-fluoro-4-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 26927659
3-(dimethylamino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 30859281
3-(6-methylpyridazin-3-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 169412103
2,6-dimethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 99582165
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-(thiolan-3-yloxy)pyridine-3-carboxamide
CID 91815537
4-(1,3-dithiolan-2-yl)-N-(3-methylsulfanylphenyl)benzamide
CID 8761867
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide
CID 30859161
4-(1,3-dithian-2-yl)-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide
CID 87008562
2,6-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyridine-3-carboxamide
CID 87012122
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-indole-2-carboxamide
CID 26312296

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide (CID 46807139) is 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide is Cc1nc(-c2cccc(NC(=O)c3ccc(C4SCCS4)cc3)c2)cs1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide?
The InChIKey is PUFCJRWZCMSTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS3/c1-13-21-18(12-26-13)16-3-2-4-17(11-16)22-19(23)14-5-7-15(8-6-14)20-24-9-10-25-20/h2-8,11-12,20H,9-10H2,1H3,(H,22,23).
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide?
4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide has a molecular weight of 398.58 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide is sourced from PubChem (CID 46807139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).