1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid

C45H49N11O5S2 — CID 87417414

IUPAC1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)co3)s2)c(N2CCCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ccccc4[nH]3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C24H26N6OS.C21H23N5O4S/c1-16-9-10-20(21(13-16)30-11-5-2-6-12-30)28-23(31)29-24-25-15-17(32-24)14-22-26-18-7-3-4-8-19(18)27-22;1-13-5-6-15(17(9-13)26-7-3-2-4-8-26)24-20(29)25-21-22-11-14(31-21)10-18-23-16(12-30-18)19(27)28/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,26,27)(H2,25,28,29,31);5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,27,28)(H2,22,24,25,29)
InChIKeyLSXRQHVMKUTIIE-UHFFFAOYSA-N
MW888.09 g/mol
LogP9.92
Rot. Bonds11

About 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid

1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 87417414) has the molecular formula C45H49N11O5S2 and a molecular weight of 888.09 g/mol. Its IUPAC name is 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID87417414
Molecular FormulaC45H49N11O5S2
Molecular Weight888.09 g/mol
Exact Mass887.34
IUPAC Name1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)co3)s2)c(N2CCCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ccccc4[nH]3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C24H26N6OS.C21H23N5O4S/c1-16-9-10-20(21(13-16)30-11-5-2-6-12-30)28-23(31)29-24-25-15-17(32-24)14-22-26-18-7-3-4-8-19(18)27-22;1-13-5-6-15(17(9-13)26-7-3-2-4-8-26)24-20(29)25-21-22-11-14(31-21)10-18-23-16(12-30-18)19(27)28/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,26,27)(H2,25,28,29,31);5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,27,28)(H2,22,24,25,29)
InChIKeyLSXRQHVMKUTIIE-UHFFFAOYSA-N
XLogP9.92
TPSA206.53 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500888.09
LogP ≤ 59.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 87417414) is 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is Cc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)co3)s2)c(N2CCCCC2)c1.Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ccccc4[nH]3)s2)c(N2CCCCC2)c1.
What is the InChIKey of 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is LSXRQHVMKUTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS.C21H23N5O4S/c1-16-9-10-20(21(13-16)30-11-5-2-6-12-30)28-23(31)29-24-25-15-17(32-24)14-22-26-18-7-3-4-8-19(18)27-22;1-13-5-6-15(17(9-13)26-7-3-2-4-8-26)24-20(29)25-21-22-11-14(31-21)10-18-23-16(12-30-18)19(27)28/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,26,27)(H2,25,28,29,31);5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,27,28)(H2,22,24,25,29).
What are the key properties of 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 888.09 g/mol, XLogP of 9.92, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-(4-methyl-2-piperidin-1-ylphenyl)urea;2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 87417414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).