butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate

C21H22N2O2S — CID 108739666

IUPACbutyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
SMILESCCCCOC(=O)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H22N2O2S/c1-2-3-13-25-21(24)22-14-16-9-11-18(12-10-16)20-23-19(15-26-20)17-7-5-4-6-8-17/h4-12,15H,2-3,13-14H2,1H3,(H,22,24)
InChIKeyBIDAFQDAXVGNCV-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.50
Rot. Bonds7

About butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate

butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate (PubChem CID 108739666) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
PubChem CID108739666
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Namebutyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
SMILESCCCCOC(=O)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C21H22N2O2S/c1-2-3-13-25-21(24)22-14-16-9-11-18(12-10-16)20-23-19(15-26-20)17-7-5-4-6-8-17/h4-12,15H,2-3,13-14H2,1H3,(H,22,24)
InChIKeyBIDAFQDAXVGNCV-UHFFFAOYSA-N
XLogP5.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108738545
phenyl N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 108738413
2-methoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739717
4-ethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774049
N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pentanamide
CID 108738364
2-phenoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739624
methyl 2-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl]benzoate
CID 108739699
2,6-dimethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 108762322
4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide
CID 108762394
butyl N-[(4-hydroxyphenyl)methyl]carbamate
CID 67634230
N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyridine-4-carboxamide
CID 108739638
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573

Frequently Asked Questions

What is the IUPAC name of butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate?
The IUPAC name of butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate (CID 108739666) is butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate is CCCCOC(=O)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate?
The InChIKey is BIDAFQDAXVGNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-2-3-13-25-21(24)22-14-16-9-11-18(12-10-16)20-23-19(15-26-20)17-7-5-4-6-8-17/h4-12,15H,2-3,13-14H2,1H3,(H,22,24).
What are the key properties of butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate?
butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate has a molecular weight of 366.49 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 108739666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).