4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide

C28H27BrN4O3S2 — CID 90484386

IUPAC4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3)n2)cc1)N1CCOCC1
InChIInChI=1S/C28H26N4O3S2.BrH/c33-37(34,31-15-17-35-18-16-31)24-13-11-22(12-14-24)26-20-36-28(29-26)32-27(23-9-5-2-6-10-23)19-25(30-32)21-7-3-1-4-8-21;/h1-14,20,27H,15-19H2;1H
InChIKeyISRCYAKNTAGDEB-UHFFFAOYSA-N
MW611.59 g/mol
LogP5.76
Rot. Bonds6

About 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide

4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide (PubChem CID 90484386) has the molecular formula C28H27BrN4O3S2 and a molecular weight of 611.59 g/mol. Its IUPAC name is 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide.

Molecular Properties

Compound Name4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide
PubChem CID90484386
Molecular FormulaC28H27BrN4O3S2
Molecular Weight611.59 g/mol
Exact Mass610.07
IUPAC Name4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide
SMILESBr.O=S(=O)(c1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3)n2)cc1)N1CCOCC1
InChIInChI=1S/C28H26N4O3S2.BrH/c33-37(34,31-15-17-35-18-16-31)24-13-11-22(12-14-24)26-20-36-28(29-26)32-27(23-9-5-2-6-10-23)19-25(30-32)21-7-3-1-4-8-21;/h1-14,20,27H,15-19H2;1H
InChIKeyISRCYAKNTAGDEB-UHFFFAOYSA-N
XLogP5.76
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 90484557
4-[4-[2-[5-(4-methoxyphenyl)-3-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine
CID 59754526
2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-4-(4-iodophenyl)-1,3-thiazole
CID 2840664
4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]-N,N-diethylbenzenesulfonamide
CID 2840081
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CID 136961371
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CID 3112083
2-[5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 4069475
4-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]morpholine
CID 43001422
4-[5-methyl-4-[3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-5-yl]triazol-1-yl]benzenesulfonamide
CID 155903088
2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 40732325
2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
CID 40732323

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide?
The IUPAC name of 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide (CID 90484386) is 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide.
What is the SMILES notation for 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide?
The canonical SMILES for 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide is Br.O=S(=O)(c1ccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3)n2)cc1)N1CCOCC1.
What is the InChIKey of 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide?
The InChIKey is ISRCYAKNTAGDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2.BrH/c33-37(34,31-15-17-35-18-16-31)24-13-11-22(12-14-24)26-20-36-28(29-26)32-27(23-9-5-2-6-10-23)19-25(30-32)21-7-3-1-4-8-21;/h1-14,20,27H,15-19H2;1H.
What are the key properties of 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide?
4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide has a molecular weight of 611.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine;hydrobromide is sourced from PubChem (CID 90484386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).