3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea

C33H38ClN5O3S2 — CID 25175311

IUPAC3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NC(=O)N(CCC3CCCNC3)CCC(c3ccccc3)c3ccccc3)sc2Cl)cc1
InChIInChI=1S/C33H38ClN5O3S2/c1-44(41,42)38-28-16-14-27(15-17-28)30-31(34)43-32(36-30)37-33(40)39(21-18-24-9-8-20-35-23-24)22-19-29(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-17,24,29,35,38H,8-9,18-23H2,1H3,(H,36,37,40)
InChIKeyJEOCZTFYUDFTEJ-UHFFFAOYSA-N
MW652.29 g/mol
LogP7.28
Rot. Bonds12

About 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea

3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea (PubChem CID 25175311) has the molecular formula C33H38ClN5O3S2 and a molecular weight of 652.29 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea.

Molecular Properties

Compound Name3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea
PubChem CID25175311
Molecular FormulaC33H38ClN5O3S2
Molecular Weight652.29 g/mol
Exact Mass651.21
IUPAC Name3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea
SMILESCS(=O)(=O)Nc1ccc(-c2nc(NC(=O)N(CCC3CCCNC3)CCC(c3ccccc3)c3ccccc3)sc2Cl)cc1
InChIInChI=1S/C33H38ClN5O3S2/c1-44(41,42)38-28-16-14-27(15-17-28)30-31(34)43-32(36-30)37-33(40)39(21-18-24-9-8-20-35-23-24)22-19-29(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-17,24,29,35,38H,8-9,18-23H2,1H3,(H,36,37,40)
InChIKeyJEOCZTFYUDFTEJ-UHFFFAOYSA-N
XLogP7.28
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.29
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-[2-[[(3R)-piperidin-3-yl]amino]ethyl]urea
CID 24852753
3-(5-chloro-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-[[(3S)-6-oxopiperidin-3-yl]amino]ethyl]urea
CID 24852755
3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea
CID 74333477
1-[2-(5-chloro-2-pyridinyl)ethyl]-3-[5-chloro-4-[4-(triazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)urea
CID 25175148
3-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea
CID 67403633
N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide
CID 87551234
3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
CID 59499316
2-[[3,3-bis(4-fluorophenyl)propyl-(2-pyrazin-2-ylethyl)carbamoyl]amino]-5-chloro-4-[4-[(sulfinatoamino)methyl]phenyl]-1,3-thiazole
CID 89242914
N-[4-[5-methyl-2-(1-phenylethylamino)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 17426428
N-(1-phenylpropyl)-2-piperidin-3-ylacetamide
CID 62689711
N-(3,4-dichlorophenyl)-2-[methyl(piperidin-3-ylmethyl)amino]acetamide
CID 103815619
1-phenyl-3-(2-piperidin-3-ylethyl)urea
CID 60895337

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea?
The IUPAC name of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea (CID 25175311) is 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea.
What is the SMILES notation for 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea?
The canonical SMILES for 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea is CS(=O)(=O)Nc1ccc(-c2nc(NC(=O)N(CCC3CCCNC3)CCC(c3ccccc3)c3ccccc3)sc2Cl)cc1.
What is the InChIKey of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea?
The InChIKey is JEOCZTFYUDFTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O3S2/c1-44(41,42)38-28-16-14-27(15-17-28)30-31(34)43-32(36-30)37-33(40)39(21-18-24-9-8-20-35-23-24)22-19-29(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-17,24,29,35,38H,8-9,18-23H2,1H3,(H,36,37,40).
What are the key properties of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea?
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea has a molecular weight of 652.29 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea is sourced from PubChem (CID 25175311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).