1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea

C22H25N3O3S — CID 10431761

IUPAC1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea
SMILESCOc1ccc(-c2nc(CNC(=O)NC(C)C)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H25N3O3S/c1-14(2)24-22(26)23-13-19-25-20(15-5-9-17(27-3)10-6-15)21(29-19)16-7-11-18(28-4)12-8-16/h5-12,14H,13H2,1-4H3,(H2,23,24,26)
InChIKeyNYXXPZVQPYBCFY-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.70
Rot. Bonds7

About 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea

1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 10431761) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea
PubChem CID10431761
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea
SMILESCOc1ccc(-c2nc(CNC(=O)NC(C)C)sc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H25N3O3S/c1-14(2)24-22(26)23-13-19-25-20(15-5-9-17(27-3)10-6-15)21(29-19)16-7-11-18(28-4)12-8-16/h5-12,14H,13H2,1-4H3,(H2,23,24,26)
InChIKeyNYXXPZVQPYBCFY-UHFFFAOYSA-N
XLogP4.70
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea (CID 10431761) is 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea is COc1ccc(-c2nc(CNC(=O)NC(C)C)sc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is NYXXPZVQPYBCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14(2)24-22(26)23-13-19-25-20(15-5-9-17(27-3)10-6-15)21(29-19)16-7-11-18(28-4)12-8-16/h5-12,14H,13H2,1-4H3,(H2,23,24,26).
What are the key properties of 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea?
1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 411.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 10431761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).