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

C18H23N5O4S2 — CID 66999425

IUPAC1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)ns2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C18H23N5O4S2/c1-11-7-8-14(13(9-11)16(24)12-5-3-4-6-12)20-17(25)22-18-21-15(23-28-18)10-19-29(2,26)27/h7-9,12,19H,3-6,10H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyHFPQCYVJGVMVJD-UHFFFAOYSA-N
MW437.55 g/mol
LogP2.91
Rot. Bonds7

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

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea (PubChem CID 66999425) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
PubChem CID66999425
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)ns2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C18H23N5O4S2/c1-11-7-8-14(13(9-11)16(24)12-5-3-4-6-12)20-17(25)22-18-21-15(23-28-18)10-19-29(2,26)27/h7-9,12,19H,3-6,10H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyHFPQCYVJGVMVJD-UHFFFAOYSA-N
XLogP2.91
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 52.91
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-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229977
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfamoyl]propanoate
CID 59732833
1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea
CID 66999461
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
CID 158506231
[[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]methyl-methylsulfonylamino] 2-[5-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetate
CID 87417470
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 59732910
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea (CID 66999425) is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea is Cc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)ns2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea?
The InChIKey is HFPQCYVJGVMVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-11-7-8-14(13(9-11)16(24)12-5-3-4-6-12)20-17(25)22-18-21-15(23-28-18)10-19-29(2,26)27/h7-9,12,19H,3-6,10H2,1-2H3,(H2,20,21,22,23,25).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea has a molecular weight of 437.55 g/mol, XLogP of 2.91, 7 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-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]urea is sourced from PubChem (CID 66999425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).