1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea

C21H30N4O3S — CID 171407867

IUPAC1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(C(C)(C)c2csc(NC(=O)NCCCN3CCC(O)C3)n2)cc1
InChIInChI=1S/C21H30N4O3S/c1-21(2,15-5-7-17(28-3)8-6-15)18-14-29-20(23-18)24-19(27)22-10-4-11-25-12-9-16(26)13-25/h5-8,14,16,26H,4,9-13H2,1-3H3,(H2,22,23,24,27)
InChIKeyYFYBRSHTZFDLCJ-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.06
Rot. Bonds8

About 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea

1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea (PubChem CID 171407867) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
PubChem CID171407867
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(C(C)(C)c2csc(NC(=O)NCCCN3CCC(O)C3)n2)cc1
InChIInChI=1S/C21H30N4O3S/c1-21(2,15-5-7-17(28-3)8-6-15)18-14-29-20(23-18)24-19(27)22-10-4-11-25-12-9-16(26)13-25/h5-8,14,16,26H,4,9-13H2,1-3H3,(H2,22,23,24,27)
InChIKeyYFYBRSHTZFDLCJ-UHFFFAOYSA-N
XLogP3.06
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea
CID 171407801
4-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 171407650
1-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[3-(methylsulfamoyl)cyclobutyl]methyl]urea
CID 171665625
5-[[[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]methyl]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 175619698
2,2-difluoro-N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methoxyphenyl)acetamide
CID 109476397
1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride
CID 171407524
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea
CID 171407375
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
CID 171407707
2-[(4-methoxybenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 84555624
4-(2-hydroxypropoxy)-N-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]benzamide
CID 171407726
1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
CID 171407570
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea
CID 171407487

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea (CID 171407867) is 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea is COc1ccc(C(C)(C)c2csc(NC(=O)NCCCN3CCC(O)C3)n2)cc1.
What is the InChIKey of 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
The InChIKey is YFYBRSHTZFDLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-21(2,15-5-7-17(28-3)8-6-15)18-14-29-20(23-18)24-19(27)22-10-4-11-25-12-9-16(26)13-25/h5-8,14,16,26H,4,9-13H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea has a molecular weight of 418.56 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 171407867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).