1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea

C19H20N6O2S2 — CID 59732687

IUPAC1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(Sc3ncn[nH]3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C19H20N6O2S2/c1-11-6-7-14(13(8-11)16(26)12-4-2-3-5-12)23-17(27)24-18-20-9-15(28-18)29-19-21-10-22-25-19/h6-10,12H,2-5H2,1H3,(H,21,22,25)(H2,20,23,24,27)
InChIKeyKFZBZHFOYJQGHJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.74
Rot. Bonds6

About 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea (PubChem CID 59732687) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
PubChem CID59732687
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(Sc3ncn[nH]3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C19H20N6O2S2/c1-11-6-7-14(13(8-11)16(26)12-4-2-3-5-12)23-17(27)24-18-20-9-15(28-18)29-19-21-10-22-25-19/h6-10,12H,2-5H2,1H3,(H,21,22,25)(H2,20,23,24,27)
InChIKeyKFZBZHFOYJQGHJ-UHFFFAOYSA-N
XLogP4.74
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
CID 59732810
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
methyl 3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59733051
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
CID 87230423
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
methyl (2S)-2-acetamido-3-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 59732921
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87230354
1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea
CID 159575892
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 87231572
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea (CID 59732687) is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2ncc(Sc3ncn[nH]3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea?
The InChIKey is KFZBZHFOYJQGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c1-11-6-7-14(13(8-11)16(26)12-4-2-3-5-12)23-17(27)24-18-20-9-15(28-18)29-19-21-10-22-25-19/h6-10,12H,2-5H2,1H3,(H,21,22,25)(H2,20,23,24,27).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea has a molecular weight of 428.54 g/mol, XLogP of 4.74, 6 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-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59732687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).