1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea

C51H53N11O4S2 — CID 87417447

IUPAC1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(CCc3nc4ccccc4[nH]3)s2)c(C(=O)C2CCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(CCc3nc4ncccc4[nH]3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C26H27N5O2S.C25H26N6O2S/c1-16-10-12-20(19(14-16)24(32)17-6-2-3-7-17)30-25(33)31-26-27-15-18(34-26)11-13-23-28-21-8-4-5-9-22(21)29-23;1-15-8-10-19(18(13-15)22(32)16-5-2-3-6-16)29-24(33)31-25-27-14-17(34-25)9-11-21-28-20-7-4-12-26-23(20)30-21/h4-5,8-10,12,14-15,17H,2-3,6-7,11,13H2,1H3,(H,28,29)(H2,27,30,31,33);4,7-8,10,12-14,16H,2-3,5-6,9,11H2,1H3,(H,26,28,30)(H2,27,29,31,33)
InChIKeyYRHWRXBAYYOFLJ-UHFFFAOYSA-N
MW948.19 g/mol
LogP11.65
Rot. Bonds14

About 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea

1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 87417447) has the molecular formula C51H53N11O4S2 and a molecular weight of 948.19 g/mol. Its IUPAC name is 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID87417447
Molecular FormulaC51H53N11O4S2
Molecular Weight948.19 g/mol
Exact Mass947.37
IUPAC Name1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(CCc3nc4ccccc4[nH]3)s2)c(C(=O)C2CCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(CCc3nc4ncccc4[nH]3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C26H27N5O2S.C25H26N6O2S/c1-16-10-12-20(19(14-16)24(32)17-6-2-3-7-17)30-25(33)31-26-27-15-18(34-26)11-13-23-28-21-8-4-5-9-22(21)29-23;1-15-8-10-19(18(13-15)22(32)16-5-2-3-6-16)29-24(33)31-25-27-14-17(34-25)9-11-21-28-20-7-4-12-26-23(20)30-21/h4-5,8-10,12,14-15,17H,2-3,6-7,11,13H2,1H3,(H,28,29)(H2,27,30,31,33);4,7-8,10,12-14,16H,2-3,5-6,9,11H2,1H3,(H,26,28,30)(H2,27,29,31,33)
InChIKeyYRHWRXBAYYOFLJ-UHFFFAOYSA-N
XLogP11.65
TPSA212.43 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500948.19
LogP ≤ 511.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea (CID 87417447) is 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2ncc(CCc3nc4ccccc4[nH]3)s2)c(C(=O)C2CCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(CCc3nc4ncccc4[nH]3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is YRHWRXBAYYOFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S.C25H26N6O2S/c1-16-10-12-20(19(14-16)24(32)17-6-2-3-7-17)30-25(33)31-26-27-15-18(34-26)11-13-23-28-21-8-4-5-9-22(21)29-23;1-15-8-10-19(18(13-15)22(32)16-5-2-3-6-16)29-24(33)31-25-27-14-17(34-25)9-11-21-28-20-7-4-12-26-23(20)30-21/h4-5,8-10,12,14-15,17H,2-3,6-7,11,13H2,1H3,(H,28,29)(H2,27,30,31,33);4,7-8,10,12-14,16H,2-3,5-6,9,11H2,1H3,(H,26,28,30)(H2,27,29,31,33).
What are the key properties of 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea?
1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 948.19 g/mol, XLogP of 11.65, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87417447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).