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

C45H46N10O5S2 — CID 67488014

IUPAC1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
SMILESCc1ccc(NC(=O)N(c2ncc(Cc3nc4ncccc4[nH]3)s2)N(C(=O)Nc2ccc(C)cc2OCC(C)C)c2ncc(Cc3nc4ccccc4o3)s2)c(OCC(C)C)c1
InChIInChI=1S/C45H46N10O5S2/c1-26(2)24-58-37-18-28(5)13-15-33(37)51-42(56)54(44-47-22-30(61-44)20-39-49-35-11-9-17-46-41(35)53-39)55(43(57)52-34-16-14-29(6)19-38(34)59-25-27(3)4)45-48-23-31(62-45)21-40-50-32-10-7-8-12-36(32)60-40/h7-19,22-23,26-27H,20-21,24-25H2,1-6H3,(H,51,56)(H,52,57)(H,46,49,53)
InChIKeySWXYLAWIKJCGGU-UHFFFAOYSA-N
MW871.06 g/mol
LogP10.57
Rot. Bonds14

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

1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea (PubChem CID 67488014) has the molecular formula C45H46N10O5S2 and a molecular weight of 871.06 g/mol. Its IUPAC name is 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
PubChem CID67488014
Molecular FormulaC45H46N10O5S2
Molecular Weight871.06 g/mol
Exact Mass870.31
IUPAC Name1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea
SMILESCc1ccc(NC(=O)N(c2ncc(Cc3nc4ncccc4[nH]3)s2)N(C(=O)Nc2ccc(C)cc2OCC(C)C)c2ncc(Cc3nc4ccccc4o3)s2)c(OCC(C)C)c1
InChIInChI=1S/C45H46N10O5S2/c1-26(2)24-58-37-18-28(5)13-15-33(37)51-42(56)54(44-47-22-30(61-44)20-39-49-35-11-9-17-46-41(35)53-39)55(43(57)52-34-16-14-29(6)19-38(34)59-25-27(3)4)45-48-23-31(62-45)21-40-50-32-10-7-8-12-36(32)60-40/h7-19,22-23,26-27H,20-21,24-25H2,1-6H3,(H,51,56)(H,52,57)(H,46,49,53)
InChIKeySWXYLAWIKJCGGU-UHFFFAOYSA-N
XLogP10.57
TPSA176.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.06
LogP ≤ 510.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?
The IUPAC name of 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea (CID 67488014) is 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-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]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?
The canonical SMILES for 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea is Cc1ccc(NC(=O)N(c2ncc(Cc3nc4ncccc4[nH]3)s2)N(C(=O)Nc2ccc(C)cc2OCC(C)C)c2ncc(Cc3nc4ccccc4o3)s2)c(OCC(C)C)c1.
What is the InChIKey of 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?
The InChIKey is SWXYLAWIKJCGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N10O5S2/c1-26(2)24-58-37-18-28(5)13-15-33(37)51-42(56)54(44-47-22-30(61-44)20-39-49-35-11-9-17-46-41(35)53-39)55(43(57)52-34-16-14-29(6)19-38(34)59-25-27(3)4)45-48-23-31(62-45)21-40-50-32-10-7-8-12-36(32)60-40/h7-19,22-23,26-27H,20-21,24-25H2,1-6H3,(H,51,56)(H,52,57)(H,46,49,53).
What are the key properties of 1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea?
1-[5-(1,3-benzoxazol-2-ylmethyl)-1,3-thiazol-2-yl]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea has a molecular weight of 871.06 g/mol, XLogP of 10.57, 14 rotatable bonds, 3 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]-1-[[5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoyl]amino]-3-[4-methyl-2-(2-methylpropoxy)phenyl]urea is sourced from PubChem (CID 67488014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).