(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide

C21H20FN3O2S — CID 154636972

IUPAC(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C21H20FN3O2S/c1-27-17-10-8-16(9-11-17)23-21(26)25-12-2-3-19(25)20-24-18(13-28-20)14-4-6-15(22)7-5-14/h4-11,13,19H,2-3,12H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyKNHJRYIQNVDHTF-IBGZPJMESA-N
MW397.48 g/mol
LogP5.33
Rot. Bonds4

About (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide

(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 154636972) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID154636972
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C21H20FN3O2S/c1-27-17-10-8-16(9-11-17)23-21(26)25-12-2-3-19(25)20-24-18(13-28-20)14-4-6-15(22)7-5-14/h4-11,13,19H,2-3,12H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyKNHJRYIQNVDHTF-IBGZPJMESA-N
XLogP5.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea
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4,5-Bis(4-methoxyphenyl)-2-(3-isopropylureidomethyl)thiazole
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1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
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N-[[4-(4-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-phenylmethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide (CID 154636972) is (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide is COc1ccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is KNHJRYIQNVDHTF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-27-17-10-8-16(9-11-17)23-21(26)25-12-2-3-19(25)20-24-18(13-28-20)14-4-6-15(22)7-5-14/h4-11,13,19H,2-3,12H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154636972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).