1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea

C20H28N4OS — CID 129397802

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea
SMILESCN1CC[C@@H](NC(=O)NCc2nc(C(C)(C)C)cs2)[C@H]1c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-20(2,3)16-13-26-17(23-16)12-21-19(25)22-15-10-11-24(4)18(15)14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3,(H2,21,22,25)/t15-,18-/m1/s1
InChIKeyVXIBVZVHNSXEGO-CRAIPNDOSA-N
MW372.54 g/mol
LogP3.69
Rot. Bonds4

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea (PubChem CID 129397802) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea
PubChem CID129397802
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea
SMILESCN1CC[C@@H](NC(=O)NCc2nc(C(C)(C)C)cs2)[C@H]1c1ccccc1
InChIInChI=1S/C20H28N4OS/c1-20(2,3)16-13-26-17(23-16)12-21-19(25)22-15-10-11-24(4)18(15)14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3,(H2,21,22,25)/t15-,18-/m1/s1
InChIKeyVXIBVZVHNSXEGO-CRAIPNDOSA-N
XLogP3.69
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea (CID 129397802) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea is CN1CC[C@@H](NC(=O)NCc2nc(C(C)(C)C)cs2)[C@H]1c1ccccc1.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea?
The InChIKey is VXIBVZVHNSXEGO-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-20(2,3)16-13-26-17(23-16)12-21-19(25)22-15-10-11-24(4)18(15)14-8-6-5-7-9-14/h5-9,13,15,18H,10-12H2,1-4H3,(H2,21,22,25)/t15-,18-/m1/s1.
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea has a molecular weight of 372.54 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[(2R,3R)-1-methyl-2-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 129397802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).