1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

C22H26N4O3S — CID 46944085

IUPAC1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2nc(C(N)Cc3ccccc3)cs2)cc1OC
InChIInChI=1S/C22H26N4O3S/c1-28-19-9-8-16(13-20(19)29-2)10-11-24-21(27)26-22-25-18(14-30-22)17(23)12-15-6-4-3-5-7-15/h3-9,13-14,17H,10-12,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyCCBWHEHUDBRFKO-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.77
Rot. Bonds9

About 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea

1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (PubChem CID 46944085) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
PubChem CID46944085
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)Nc2nc(C(N)Cc3ccccc3)cs2)cc1OC
InChIInChI=1S/C22H26N4O3S/c1-28-19-9-8-16(13-20(19)29-2)10-11-24-21(27)26-22-25-18(14-30-22)17(23)12-15-6-4-3-5-7-15/h3-9,13-14,17H,10-12,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyCCBWHEHUDBRFKO-UHFFFAOYSA-N
XLogP3.77
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea (CID 46944085) is 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)Nc2nc(C(N)Cc3ccccc3)cs2)cc1OC.
What is the InChIKey of 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
The InChIKey is CCBWHEHUDBRFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-28-19-9-8-16(13-20(19)29-2)10-11-24-21(27)26-22-25-18(14-30-22)17(23)12-15-6-4-3-5-7-15/h3-9,13-14,17H,10-12,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea?
1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea has a molecular weight of 426.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 46944085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).