1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea

C45H48N10O5S2 — CID 87418994

IUPAC1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc4ccccc4o3)s2)c(OCC(C)C)c1.Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ncccc4[nH]3)s2)c(OCC(C)C)c1
InChIInChI=1S/C23H24N4O3S.C22H24N6O2S/c1-14(2)13-29-20-10-15(3)8-9-18(20)26-22(28)27-23-24-12-16(31-23)11-21-25-17-6-4-5-7-19(17)30-21;1-13(2)12-30-18-9-14(3)6-7-16(18)26-21(29)28-22-24-11-15(31-22)10-19-25-17-5-4-8-23-20(17)27-19/h4-10,12,14H,11,13H2,1-3H3,(H2,24,26,27,28);4-9,11,13H,10,12H2,1-3H3,(H,23,25,27)(H2,24,26,28,29)
InChIKeyIAEHCKBEONTBJN-UHFFFAOYSA-N
MW873.08 g/mol
LogP10.85
Rot. Bonds14

About 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea

1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea (PubChem CID 87418994) has the molecular formula C45H48N10O5S2 and a molecular weight of 873.08 g/mol. Its IUPAC name is 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
PubChem CID87418994
Molecular FormulaC45H48N10O5S2
Molecular Weight873.08 g/mol
Exact Mass872.33
IUPAC Name1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc4ccccc4o3)s2)c(OCC(C)C)c1.Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ncccc4[nH]3)s2)c(OCC(C)C)c1
InChIInChI=1S/C23H24N4O3S.C22H24N6O2S/c1-14(2)13-29-20-10-15(3)8-9-18(20)26-22(28)27-23-24-12-16(31-23)11-21-25-17-6-4-5-7-19(17)30-21;1-13(2)12-30-18-9-14(3)6-7-16(18)26-21(29)28-22-24-11-15(31-22)10-19-25-17-5-4-8-23-20(17)27-19/h4-10,12,14H,11,13H2,1-3H3,(H2,24,26,27,28);4-9,11,13H,10,12H2,1-3H3,(H,23,25,27)(H2,24,26,28,29)
InChIKeyIAEHCKBEONTBJN-UHFFFAOYSA-N
XLogP10.85
TPSA194.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.08
LogP ≤ 510.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea 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-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?
The IUPAC name of 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea (CID 87418994) is 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea.
What is the SMILES notation for 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?
The canonical SMILES for 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea is Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ccccc4o3)s2)c(OCC(C)C)c1.Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ncccc4[nH]3)s2)c(OCC(C)C)c1.
What is the InChIKey of 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?
The InChIKey is IAEHCKBEONTBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S.C22H24N6O2S/c1-14(2)13-29-20-10-15(3)8-9-18(20)26-22(28)27-23-24-12-16(31-23)11-21-25-17-6-4-5-7-19(17)30-21;1-13(2)12-30-18-9-14(3)6-7-16(18)26-21(29)28-22-24-11-15(31-22)10-19-25-17-5-4-8-23-20(17)27-19/h4-10,12,14H,11,13H2,1-3H3,(H2,24,26,27,28);4-9,11,13H,10,12H2,1-3H3,(H,23,25,27)(H2,24,26,28,29).
What are the key properties of 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?
1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea has a molecular weight of 873.08 g/mol, XLogP of 10.85, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea;1-[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea is sourced from PubChem (CID 87418994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).