1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea

C19H25FN4OS — CID 164632958

IUPAC1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCC(C)(C)N1CC[C@H](NC(=O)NCc2nc(-c3ccccc3F)cs2)C1
InChIInChI=1S/C19H25FN4OS/c1-19(2,3)24-9-8-13(11-24)22-18(25)21-10-17-23-16(12-26-17)14-6-4-5-7-15(14)20/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyHXFIWSMMTKEDTR-ZDUSSCGKSA-N
MW376.50 g/mol
LogP3.62
Rot. Bonds4

About 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea

1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 164632958) has the molecular formula C19H25FN4OS and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID164632958
Molecular FormulaC19H25FN4OS
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Name1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCC(C)(C)N1CC[C@H](NC(=O)NCc2nc(-c3ccccc3F)cs2)C1
InChIInChI=1S/C19H25FN4OS/c1-19(2,3)24-9-8-13(11-24)22-18(25)21-10-17-23-16(12-26-17)14-6-4-5-7-15(14)20/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyHXFIWSMMTKEDTR-ZDUSSCGKSA-N
XLogP3.62
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea (CID 164632958) is 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea is CC(C)(C)N1CC[C@H](NC(=O)NCc2nc(-c3ccccc3F)cs2)C1.
What is the InChIKey of 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is HXFIWSMMTKEDTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25FN4OS/c1-19(2,3)24-9-8-13(11-24)22-18(25)21-10-17-23-16(12-26-17)14-6-4-5-7-15(14)20/h4-7,12-13H,8-11H2,1-3H3,(H2,21,22,25)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea?
1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 376.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 164632958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).