phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate

C20H15ClN2O2S — CID 171407865

IUPACphenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)Oc2ccccc2)n1
InChIInChI=1S/C20H15ClN2O2S/c1-3-20(2,14-9-11-15(21)12-10-14)17-13-26-18(22-17)23-19(24)25-16-7-5-4-6-8-16/h1,4-13H,2H3,(H,22,23,24)
InChIKeyILEMCBRJADMKMT-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.35
Rot. Bonds4

About phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate

phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 171407865) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID171407865
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Namephenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)Oc2ccccc2)n1
InChIInChI=1S/C20H15ClN2O2S/c1-3-20(2,14-9-11-15(21)12-10-14)17-13-26-18(22-17)23-19(24)25-16-7-5-4-6-8-16/h1,4-13H,2H3,(H,22,23,24)
InChIKeyILEMCBRJADMKMT-UHFFFAOYSA-N
XLogP5.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 175620321
CID 175620321
[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407757
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 171407717
[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407714
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide
CID 171407532
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 175620286
phenyl N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)carbamate
CID 162365120
4-methyl-1,3-thiazol-2-amine;phenyl N-(4-methyl-1,3-thiazol-2-yl)carbamate
CID 157237511
phenyl N-(6-tert-butyl-1,3-benzothiazol-2-yl)carbamate
CID 53268833
phenyl N-(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamate
CID 87406304
2-methyl-2-phenyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 78863556
phenyl N-[4-(2-methoxyethoxymethyl)-1,3-thiazol-2-yl]carbamate
CID 86622750

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate (CID 171407865) is phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate is C#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)Oc2ccccc2)n1.
What is the InChIKey of phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is ILEMCBRJADMKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c1-3-20(2,14-9-11-15(21)12-10-14)17-13-26-18(22-17)23-19(24)25-16-7-5-4-6-8-16/h1,4-13H,2H3,(H,22,23,24).
What are the key properties of phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate?
phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 382.87 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 171407865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).