tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate

C18H23N3O2S — CID 59580814

IUPACtert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
SMILESC/C=C/CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C18H23N3O2S/c1-6-7-11-21(17(22)23-18(3,4)5)16-13(2)20-15(24-16)14-9-8-10-19-12-14/h6-10,12H,11H2,1-5H3/b7-6+
InChIKeyBBWZSGGVFLPVLX-VOTSOKGWSA-N
MW345.47 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate

tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (PubChem CID 59580814) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
PubChem CID59580814
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Nametert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
SMILESC/C=C/CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C18H23N3O2S/c1-6-7-11-21(17(22)23-18(3,4)5)16-13(2)20-15(24-16)14-9-8-10-19-12-14/h6-10,12H,11H2,1-5H3/b7-6+
InChIKeyBBWZSGGVFLPVLX-VOTSOKGWSA-N
XLogP4.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580635
tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylcarbamate
CID 59580716
tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate
CID 118978056
S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate
CID 118978080
tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-benzothiazol-6-yl)carbamate
CID 150876946
tert-butyl N-prop-2-ynyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 153321701
N,2,2-trimethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-methylsulfanylpropanamide
CID 59580620
tert-butyl N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane;[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-[(2-methylpropan-2-yl)oxy]methanol
CID 159438782
tert-butyl N-[(2R)-1-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 59580687
tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane
CID 158950434
[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate
CID 148952883
N-ethyl-5-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1-phenylpyrazole-4-carboxamide
CID 70833297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate (CID 59580814) is tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is C/C=C/CN(C(=O)OC(C)(C)C)c1sc(-c2cccnc2)nc1C.
What is the InChIKey of tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
The InChIKey is BBWZSGGVFLPVLX-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-6-7-11-21(17(22)23-18(3,4)5)16-13(2)20-15(24-16)14-9-8-10-19-12-14/h6-10,12H,11H2,1-5H3/b7-6+.
What are the key properties of tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate?
tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate has a molecular weight of 345.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 59580814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).