1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea

C20H26N4O4S3 — CID 87230531

IUPAC1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
SMILESCSc1sc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)nc1CNS(C)(=O)=O
InChIInChI=1S/C20H26N4O4S3/c1-12-8-9-15(14(10-12)17(25)13-6-4-5-7-13)22-19(26)24-20-23-16(18(29-2)30-20)11-21-31(3,27)28/h8-10,13,21H,4-7,11H2,1-3H3,(H2,22,23,24,26)
InChIKeyWUNBFXVRCSSWSL-UHFFFAOYSA-N
MW482.65 g/mol
LogP4.24
Rot. Bonds8

About 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea (PubChem CID 87230531) has the molecular formula C20H26N4O4S3 and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
PubChem CID87230531
Molecular FormulaC20H26N4O4S3
Molecular Weight482.65 g/mol
Exact Mass482.11
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
SMILESCSc1sc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)nc1CNS(C)(=O)=O
InChIInChI=1S/C20H26N4O4S3/c1-12-8-9-15(14(10-12)17(25)13-6-4-5-7-13)22-19(26)24-20-23-16(18(29-2)30-20)11-21-31(3,27)28/h8-10,13,21H,4-7,11H2,1-3H3,(H2,22,23,24,26)
InChIKeyWUNBFXVRCSSWSL-UHFFFAOYSA-N
XLogP4.24
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87230137
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229977
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
CID 66999425
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea
CID 87231391
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea
CID 87230451
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea
CID 87229903
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[3-(cyclopentanecarbonyl)-2-pyridinyl]urea
CID 87231267
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate
CID 59732833
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87231056
N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide
CID 87908296
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid
CID 87231951

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea (CID 87230531) is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea is CSc1sc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)nc1CNS(C)(=O)=O.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea?
The InChIKey is WUNBFXVRCSSWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S3/c1-12-8-9-15(14(10-12)17(25)13-6-4-5-7-13)22-19(26)24-20-23-16(18(29-2)30-20)11-21-31(3,27)28/h8-10,13,21H,4-7,11H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea has a molecular weight of 482.65 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).