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

C19H23ClN4O4S2 — CID 87230137

IUPAC1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)c(Cl)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C19H23ClN4O4S2/c1-11-7-8-14(13(9-11)16(25)12-5-3-4-6-12)22-18(26)24-19-23-15(17(20)29-19)10-21-30(2,27)28/h7-9,12,21H,3-6,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyORUXETKNNRGLHA-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.17
Rot. Bonds7

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

1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea (PubChem CID 87230137) has the molecular formula C19H23ClN4O4S2 and a molecular weight of 471.00 g/mol. Its IUPAC name is 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
PubChem CID87230137
Molecular FormulaC19H23ClN4O4S2
Molecular Weight471.00 g/mol
Exact Mass470.08
IUPAC Name1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)c(Cl)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C19H23ClN4O4S2/c1-11-7-8-14(13(9-11)16(25)12-5-3-4-6-12)22-18(26)24-19-23-15(17(20)29-19)10-21-30(2,27)28/h7-9,12,21H,3-6,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyORUXETKNNRGLHA-UHFFFAOYSA-N
XLogP4.17
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
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
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
N'-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]oxamide
CID 87908296
2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231042
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[4-(methanesulfonamidomethyl)-5-(1-methyltetrazol-5-yl)sulfanyl-1,3-thiazol-2-yl]urea
CID 87231391
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
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
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-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea?
The IUPAC name of 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea (CID 87230137) is 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea?
The canonical SMILES for 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2nc(CNS(C)(=O)=O)c(Cl)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea?
The InChIKey is ORUXETKNNRGLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4S2/c1-11-7-8-14(13(9-11)16(25)12-5-3-4-6-12)22-18(26)24-19-23-15(17(20)29-19)10-21-30(2,27)28/h7-9,12,21H,3-6,10H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea?
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea has a molecular weight of 471.00 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea is sourced from PubChem (CID 87230137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).