1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea

C24H28N4O2S — CID 90166454

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2sc(-c3ccccc3)nc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H28N4O2S/c1-17-22(31-23(25-17)19-11-7-4-8-12-19)27-24(29)26-21-16-28(13-14-30-2)15-20(21)18-9-5-3-6-10-18/h3-12,20-21H,13-16H2,1-2H3,(H2,26,27,29)/t20-,21+/m0/s1
InChIKeyIMDGKLAVZOCORI-LEWJYISDSA-N
MW436.58 g/mol
LogP4.35
Rot. Bonds7

About 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea (PubChem CID 90166454) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
PubChem CID90166454
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2sc(-c3ccccc3)nc2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H28N4O2S/c1-17-22(31-23(25-17)19-11-7-4-8-12-19)27-24(29)26-21-16-28(13-14-30-2)15-20(21)18-9-5-3-6-10-18/h3-12,20-21H,13-16H2,1-2H3,(H2,26,27,29)/t20-,21+/m0/s1
InChIKeyIMDGKLAVZOCORI-LEWJYISDSA-N
XLogP4.35
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636961
(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 154636982
1,3-Bis(2-methyl-4-phenyl-1,3-thiazol-5-yl)urea
CID 117975101
1-[4-[2-Methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 137641752
1-[4-[4-(4-Fluorophenyl)-2-methyl-1,3-thiazol-5-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 137642759
(2S)-2-(4-phenyl-1,3-thiazol-2-yl)-N-(3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 168269155
(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 168270350
1-(2-Ethoxyethyl)-1-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 75477154
1-[(2S)-1-hydroxybutan-2-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 97351472
methyl 5-[[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-phenyl-1,3-thiazole-2-carboxylate
CID 90156466
1-[(3S,4R)-4-(3,4-difluorophenyl)-3-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 90156522
1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea
CID 90156523

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea (CID 90166454) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2sc(-c3ccccc3)nc2C)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
The InChIKey is IMDGKLAVZOCORI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-22(31-23(25-17)19-11-7-4-8-12-19)27-24(29)26-21-16-28(13-14-30-2)15-20(21)18-9-5-3-6-10-18/h3-12,20-21H,13-16H2,1-2H3,(H2,26,27,29)/t20-,21+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea has a molecular weight of 436.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)urea is sourced from PubChem (CID 90166454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).