(3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide

C16H17FN4O2S — CID 164638683

IUPAC(3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide
SMILESC[C@]1(C(N)=O)CCN(C(=O)c2ccc(Nc3nccs3)cc2F)C1
InChIInChI=1S/C16H17FN4O2S/c1-16(14(18)23)4-6-21(9-16)13(22)11-3-2-10(8-12(11)17)20-15-19-5-7-24-15/h2-3,5,7-8H,4,6,9H2,1H3,(H2,18,23)(H,19,20)/t16-/m0/s1
InChIKeyQNQXVKPWSSFYFK-INIZCTEOSA-N
MW348.40 g/mol
LogP2.36
Rot. Bonds4

About (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide

(3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide (PubChem CID 164638683) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide
PubChem CID164638683
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name(3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide
SMILESC[C@]1(C(N)=O)CCN(C(=O)c2ccc(Nc3nccs3)cc2F)C1
InChIInChI=1S/C16H17FN4O2S/c1-16(14(18)23)4-6-21(9-16)13(22)11-3-2-10(8-12(11)17)20-15-19-5-7-24-15/h2-3,5,7-8H,4,6,9H2,1H3,(H2,18,23)(H,19,20)/t16-/m0/s1
InChIKeyQNQXVKPWSSFYFK-INIZCTEOSA-N
XLogP2.36
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide (CID 164638683) is (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide is C[C@]1(C(N)=O)CCN(C(=O)c2ccc(Nc3nccs3)cc2F)C1.
What is the InChIKey of (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide?
The InChIKey is QNQXVKPWSSFYFK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c1-16(14(18)23)4-6-21(9-16)13(22)11-3-2-10(8-12(11)17)20-15-19-5-7-24-15/h2-3,5,7-8H,4,6,9H2,1H3,(H2,18,23)(H,19,20)/t16-/m0/s1.
What are the key properties of (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide?
(3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-fluoro-4-(1,3-thiazol-2-ylamino)benzoyl]-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 164638683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).