benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate

C21H18N2O3S — CID 170463350

IUPACbenzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(-c2csc(=O)[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C21H18N2O3S/c24-20(26-14-17-7-2-1-3-8-17)22-13-5-4-6-16-9-11-18(12-10-16)19-15-27-21(25)23-19/h1-3,7-12,15H,5,13-14H2,(H,22,24)(H,23,25)
InChIKeyKOLPSJWFCLGGAU-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.77
Rot. Bonds5

About benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate

benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate (PubChem CID 170463350) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate
PubChem CID170463350
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Namebenzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(-c2csc(=O)[nH]2)cc1)OCc1ccccc1
InChIInChI=1S/C21H18N2O3S/c24-20(26-14-17-7-2-1-3-8-17)22-13-5-4-6-16-9-11-18(12-10-16)19-15-27-21(25)23-19/h1-3,7-12,15H,5,13-14H2,(H,22,24)(H,23,25)
InChIKeyKOLPSJWFCLGGAU-UHFFFAOYSA-N
XLogP3.77
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[4-(1H-imidazol-5-yl)phenyl]but-3-ynyl]carbamate
CID 170463271
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
1-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170463321
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
(2S)-2-(dimethylamino)-4-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]butanoic acid
CID 90162908
benzyl N-[4-[4-(4-hydroxypiperidin-4-yl)phenyl]but-3-ynyl]carbamate
CID 170463505

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate (CID 170463350) is benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(-c2csc(=O)[nH]2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate?
The InChIKey is KOLPSJWFCLGGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-20(26-14-17-7-2-1-3-8-17)22-13-5-4-6-16-9-11-18(12-10-16)19-15-27-21(25)23-19/h1-3,7-12,15H,5,13-14H2,(H,22,24)(H,23,25).
What are the key properties of benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate?
benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate has a molecular weight of 378.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(2-oxo-3H-1,3-thiazol-4-yl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).