N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide

C22H23N3O4S3 — CID 54765377

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C3CSCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H23N3O4S3/c1-15-3-9-18(10-4-15)32(27,28)25-11-12-30-14-20(25)21(26)24-22-23-19(13-31-22)16-5-7-17(29-2)8-6-16/h3-10,13,20H,11-12,14H2,1-2H3,(H,23,24,26)
InChIKeyLCDJDIULAZKOHC-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.87
Rot. Bonds6

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide (PubChem CID 54765377) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide
PubChem CID54765377
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C3CSCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C22H23N3O4S3/c1-15-3-9-18(10-4-15)32(27,28)25-11-12-30-14-20(25)21(26)24-22-23-19(13-31-22)16-5-7-17(29-2)8-6-16/h3-10,13,20H,11-12,14H2,1-2H3,(H,23,24,26)
InChIKeyLCDJDIULAZKOHC-UHFFFAOYSA-N
XLogP3.87
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide (CID 54765377) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide is COc1ccc(-c2csc(NC(=O)C3CSCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide?
The InChIKey is LCDJDIULAZKOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-15-3-9-18(10-4-15)32(27,28)25-11-12-30-14-20(25)21(26)24-22-23-19(13-31-22)16-5-7-17(29-2)8-6-16/h3-10,13,20H,11-12,14H2,1-2H3,(H,23,24,26).
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxamide is sourced from PubChem (CID 54765377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).