1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea

C16H17FN4O3S2 — CID 171407379

IUPAC1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCS(N)(=O)=O)n1
InChIInChI=1S/C16H17FN4O3S2/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-25-15(20-13)21-14(22)19-8-9-26(18,23)24/h1,4-7,10H,8-9H2,2H3,(H2,18,23,24)(H2,19,20,21,22)/t16-/m0/s1
InChIKeyQLPRVRAQDJYXSP-INIZCTEOSA-N
MW396.47 g/mol
LogP1.63
Rot. Bonds6

About 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea

1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea (PubChem CID 171407379) has the molecular formula C16H17FN4O3S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
PubChem CID171407379
Molecular FormulaC16H17FN4O3S2
Molecular Weight396.47 g/mol
Exact Mass396.07
IUPAC Name1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCS(N)(=O)=O)n1
InChIInChI=1S/C16H17FN4O3S2/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-25-15(20-13)21-14(22)19-8-9-26(18,23)24/h1,4-7,10H,8-9H2,2H3,(H2,18,23,24)(H2,19,20,21,22)/t16-/m0/s1
InChIKeyQLPRVRAQDJYXSP-INIZCTEOSA-N
XLogP1.63
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The IUPAC name of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea (CID 171407379) is 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea.
What is the SMILES notation for 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The canonical SMILES for 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea is C#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)NCCS(N)(=O)=O)n1.
What is the InChIKey of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The InChIKey is QLPRVRAQDJYXSP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17FN4O3S2/c1-3-16(2,11-4-6-12(17)7-5-11)13-10-25-15(20-13)21-14(22)19-8-9-26(18,23)24/h1,4-7,10H,8-9H2,2H3,(H2,18,23,24)(H2,19,20,21,22)/t16-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea has a molecular weight of 396.47 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea is sourced from PubChem (CID 171407379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).