3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride

C30H34Cl2N4O3S3 — CID 87613265

IUPAC3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride
SMILESCSCCCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(Cl)s1.Cl
InChIInChI=1S/C30H33ClN4O3S3.ClH/c1-39-21-9-19-35(20-18-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)30(36)33-29-32-27(28(31)40-29)24-14-16-25(17-15-24)34-41(2,37)38;/h3-8,10-17,26,34H,9,18-21H2,1-2H3,(H,32,33,36);1H
InChIKeyPXEAOHMVJLORDW-UHFFFAOYSA-N
MW665.73 g/mol
LogP8.07
Rot. Bonds13

About 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride

3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride (PubChem CID 87613265) has the molecular formula C30H34Cl2N4O3S3 and a molecular weight of 665.73 g/mol. Its IUPAC name is 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride.

Molecular Properties

Compound Name3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride
PubChem CID87613265
Molecular FormulaC30H34Cl2N4O3S3
Molecular Weight665.73 g/mol
Exact Mass664.12
IUPAC Name3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride
SMILESCSCCCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(Cl)s1.Cl
InChIInChI=1S/C30H33ClN4O3S3.ClH/c1-39-21-9-19-35(20-18-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)30(36)33-29-32-27(28(31)40-29)24-14-16-25(17-15-24)34-41(2,37)38;/h3-8,10-17,26,34H,9,18-21H2,1-2H3,(H,32,33,36);1H
InChIKeyPXEAOHMVJLORDW-UHFFFAOYSA-N
XLogP8.07
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-piperidin-3-ylethyl)urea
CID 25175311
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-[(4S)-4-chloro-4-[4-(methanesulfonamido)phenyl]-5H-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(2-methylsulfanylethyl)urea
CID 67403633
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
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-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
CID 59499316
N-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-4-[4-[2-(methylamino)-2-oxoethyl]anilino]-2,2-diphenylbutanamide
CID 87551234
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
1-(3,3-diphenylpropyl)-3-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]-1-(2-pyrazin-2-ylethyl)urea
CID 25174982
3-(1,3-benzothiazol-2-yl)-1-[2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]ethyl]-1-(3,3-diphenylpropyl)urea
CID 24852870
3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(3-morpholin-4-yl-3-oxopropyl)urea
CID 24851944

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-(3-methylsulfanylpropyl)urea;hydrochloride?
The IUPAC name of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride (CID 87613265) is 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride.
What is the SMILES notation for 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride?
The canonical SMILES for 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride is CSCCCN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(Cl)s1.Cl.
What is the InChIKey of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride?
The InChIKey is PXEAOHMVJLORDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O3S3.ClH/c1-39-21-9-19-35(20-18-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)30(36)33-29-32-27(28(31)40-29)24-14-16-25(17-15-24)34-41(2,37)38;/h3-8,10-17,26,34H,9,18-21H2,1-2H3,(H,32,33,36);1H.
What are the key properties of 3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride?
3-[5-chloro-4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-1-(3,3-diphenylpropyl)-1-(3-methylsulfanylpropyl)urea;hydrochloride has a molecular weight of 665.73 g/mol, XLogP of 8.07, 13 rotatable bonds, 2 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-(3-methylsulfanylpropyl)urea;hydrochloride is sourced from PubChem (CID 87613265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).