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

C16H17FN4O3S2 — CID 171407750

IUPAC1-[4-[(2R)-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-/m1/s1
InChIKeyQLPRVRAQDJYXSP-MRXNPFEDSA-N
MW396.47 g/mol
LogP1.63
Rot. Bonds6

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

1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea (PubChem CID 171407750) has the molecular formula C16H17FN4O3S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea.

Molecular Properties

Compound Name1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
PubChem CID171407750
Molecular FormulaC16H17FN4O3S2
Molecular Weight396.47 g/mol
Exact Mass396.07
IUPAC Name1-[4-[(2R)-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-/m1/s1
InChIKeyQLPRVRAQDJYXSP-MRXNPFEDSA-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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Related Compounds

1-(4-Tert-butylthiazol-2-yl)-3-phenethyl-urea
CID 482050
2-(3-(4-(2-(4-Fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)ureido)ethanesulfona-mide
CID 171407379
N-(4-(2-(4-fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide
CID 171407617
1-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-iodosylethyl)urea
CID 171407773
N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(piperazin-1-ylmethyl)azetidine-1-carboxamide
CID 171407843
1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 171407870
1-(4-(2-(4-Fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(2-hydroxyethyl)urea
CID 171753813
1-(2-Cyanoethyl)-3-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 11394938
1-[5-(4-Fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(2-methylsulfonylethyl)urea
CID 11464722
N-methyl-N'-(4-(1-(2-fluoro-4-biphenylyl)ethyl)thiazol-2-yl)urea
CID 15676061
1-[(3-Fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 25205502
1-[(3-Fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 25205670

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The IUPAC name of 1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea (CID 171407750) is 1-[4-[(2R)-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-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The canonical SMILES for 1-[4-[(2R)-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-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
The InChIKey is QLPRVRAQDJYXSP-MRXNPFEDSA-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-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea?
1-[4-[(2R)-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-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea is sourced from PubChem (CID 171407750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).