N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide

C20H20N2O2S3 — CID 86961703

IUPACN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cccc(CSC2CCOCC2)c1)c1cnc(-c2ccsc2)s1
InChIInChI=1S/C20H20N2O2S3/c23-19(18-11-21-20(27-18)15-6-9-25-13-15)22-16-3-1-2-14(10-16)12-26-17-4-7-24-8-5-17/h1-3,6,9-11,13,17H,4-5,7-8,12H2,(H,22,23)
InChIKeyZYTTUVWXPYYUJR-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.54
Rot. Bonds6

About N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 86961703) has the molecular formula C20H20N2O2S3 and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
PubChem CID86961703
Molecular FormulaC20H20N2O2S3
Molecular Weight416.59 g/mol
Exact Mass416.07
IUPAC NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1cccc(CSC2CCOCC2)c1)c1cnc(-c2ccsc2)s1
InChIInChI=1S/C20H20N2O2S3/c23-19(18-11-21-20(27-18)15-6-9-25-13-15)22-16-3-1-2-14(10-16)12-26-17-4-7-24-8-5-17/h1-3,6,9-11,13,17H,4-5,7-8,12H2,(H,22,23)
InChIKeyZYTTUVWXPYYUJR-UHFFFAOYSA-N
XLogP5.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 86961679
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
6-(diethylamino)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyridine-3-carboxamide
CID 86961518
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 86961775
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
N-(5-phenyl-1,3-thiazol-2-yl)-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 86940531
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119328941
4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 86961557
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961650
3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 86961638
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 86961728

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide (CID 86961703) is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide is O=C(Nc1cccc(CSC2CCOCC2)c1)c1cnc(-c2ccsc2)s1.
What is the InChIKey of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is ZYTTUVWXPYYUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S3/c23-19(18-11-21-20(27-18)15-6-9-25-13-15)22-16-3-1-2-14(10-16)12-26-17-4-7-24-8-5-17/h1-3,6,9-11,13,17H,4-5,7-8,12H2,(H,22,23).
What are the key properties of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide?
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 416.59 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86961703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).