tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate

C19H22N2O3S — CID 68827357

IUPACtert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
SMILESCSc1ccc(C(=O)Cc2ccnc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)24-18(23)21-17-12-13(9-10-20-17)11-16(22)14-5-7-15(25-4)8-6-14/h5-10,12H,11H2,1-4H3,(H,20,21,23)
InChIKeyHOYPXGWRTCJZLV-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate (PubChem CID 68827357) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
PubChem CID68827357
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Nametert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
SMILESCSc1ccc(C(=O)Cc2ccnc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)24-18(23)21-17-12-13(9-10-20-17)11-16(22)14-5-7-15(25-4)8-6-14/h5-10,12H,11H2,1-4H3,(H,20,21,23)
InChIKeyHOYPXGWRTCJZLV-UHFFFAOYSA-N
XLogP4.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 23080607
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]butanedioic acid
CID 57303768
1-amino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]butane-1-sulfonic acid
CID 174445090
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
tert-butyl N-[4-[2-(3-iodophenyl)acetyl]phenyl]carbamate
CID 58408747
tert-butyl N-[4-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-2-pyridinyl]carbamate
CID 71000664
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
tert-butyl N-[4-[(2-acetamido-4-pyridinyl)methoxy]-2-fluorophenyl]carbamate
CID 166647339
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
CID 135386874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate (CID 68827357) is tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate is CSc1ccc(C(=O)Cc2ccnc(NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
The InChIKey is HOYPXGWRTCJZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-19(2,3)24-18(23)21-17-12-13(9-10-20-17)11-16(22)14-5-7-15(25-4)8-6-14/h5-10,12H,11H2,1-4H3,(H,20,21,23).
What are the key properties of tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate has a molecular weight of 358.46 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 68827357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).