4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide

C29H29N3O4S2 — CID 4181565

IUPAC4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
SMILESCCCc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H29N3O4S2/c1-2-6-26-27(23-11-9-22(10-12-23)21-7-4-3-5-8-21)30-29(37-26)31-28(33)24-13-15-25(16-14-24)38(34,35)32-17-19-36-20-18-32/h3-5,7-16H,2,6,17-20H2,1H3,(H,30,31,33)
InChIKeyXUNGQPLKMJNOSK-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.70
Rot. Bonds8

About 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide

4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide (PubChem CID 4181565) has the molecular formula C29H29N3O4S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
PubChem CID4181565
Molecular FormulaC29H29N3O4S2
Molecular Weight547.70 g/mol
Exact Mass547.16
IUPAC Name4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
SMILESCCCc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H29N3O4S2/c1-2-6-26-27(23-11-9-22(10-12-23)21-7-4-3-5-8-21)30-29(37-26)31-28(33)24-13-15-25(16-14-24)38(34,35)32-17-19-36-20-18-32/h3-5,7-16H,2,6,17-20H2,1H3,(H,30,31,33)
InChIKeyXUNGQPLKMJNOSK-UHFFFAOYSA-N
XLogP5.70
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(dipropylsulfamoyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 3346909
4-methyl-N-[4-(4-methylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 1338053
N-[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 16644485
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3540280
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 5003139
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 40852738
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4228919
4-heptoxy-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4500684
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 2159214
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896
2,4-dichloro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 5013046
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide (CID 4181565) is 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide is CCCc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is XUNGQPLKMJNOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S2/c1-2-6-26-27(23-11-9-22(10-12-23)21-7-4-3-5-8-21)30-29(37-26)31-28(33)24-13-15-25(16-14-24)38(34,35)32-17-19-36-20-18-32/h3-5,7-16H,2,6,17-20H2,1H3,(H,30,31,33).
What are the key properties of 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide?
4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 547.70 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylsulfonyl-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4181565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).