1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea

C22H26N4O2S — CID 46948096

IUPAC1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea
SMILESCOc1ccc(CC(N)c2csc(NC(=O)Nc3ccccc3C(C)C)n2)cc1
InChIInChI=1S/C22H26N4O2S/c1-14(2)17-6-4-5-7-19(17)24-21(27)26-22-25-20(13-29-22)18(23)12-15-8-10-16(28-3)11-9-15/h4-11,13-14,18H,12,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyYOSJZWNIDDAPIF-UHFFFAOYSA-N
MW410.54 g/mol
LogP5.16
Rot. Bonds7

About 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea

1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea (PubChem CID 46948096) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea
PubChem CID46948096
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea
SMILESCOc1ccc(CC(N)c2csc(NC(=O)Nc3ccccc3C(C)C)n2)cc1
InChIInChI=1S/C22H26N4O2S/c1-14(2)17-6-4-5-7-19(17)24-21(27)26-22-25-20(13-29-22)18(23)12-15-8-10-16(28-3)11-9-15/h4-11,13-14,18H,12,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyYOSJZWNIDDAPIF-UHFFFAOYSA-N
XLogP5.16
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea with MolForge

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Related Compounds

1-[4-[1-amino-2-(4-chlorophenyl)ethyl]-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 71448194
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 64556459
(2R)-2-amino-3-phenyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 78985596
N-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 64545259
1-(2,6-dimethoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 167457260
1-[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]-3-(2-tert-butylphenyl)urea
CID 46947891
1-(2-fluorophenyl)-3-[4-(1-hydroxyethyl)-1,3-thiazol-2-yl]urea
CID 64543045
3-phenyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)-2-sulfanylpropanamide
CID 107025328
2-methoxy-N-(2-propan-2-ylphenyl)propanamide
CID 86811936
1-(3-methoxyphenyl)-3-(2-propan-2-ylphenyl)urea
CID 99129467
1-N-[2-(4-methoxyphenyl)ethyl]-1-N'-(2-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108977761
1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea?
The IUPAC name of 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea (CID 46948096) is 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea is COc1ccc(CC(N)c2csc(NC(=O)Nc3ccccc3C(C)C)n2)cc1.
What is the InChIKey of 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea?
The InChIKey is YOSJZWNIDDAPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14(2)17-6-4-5-7-19(17)24-21(27)26-22-25-20(13-29-22)18(23)12-15-8-10-16(28-3)11-9-15/h4-11,13-14,18H,12,23H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea?
1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea has a molecular weight of 410.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 46948096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).