tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate

C22H28N4O4S — CID 164753900

IUPACtert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2CCCCC2c2cccs2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N4O4S/c1-14-12-15(13-23-18(14)25-21(29)30-22(2,3)4)24-19(27)20(28)26-10-6-5-8-16(26)17-9-7-11-31-17/h7,9,11-13,16H,5-6,8,10H2,1-4H3,(H,24,27)(H,23,25,29)
InChIKeyYAPMRRJYTTYISF-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate (PubChem CID 164753900) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate
PubChem CID164753900
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Nametert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2CCCCC2c2cccs2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N4O4S/c1-14-12-15(13-23-18(14)25-21(29)30-22(2,3)4)24-19(27)20(28)26-10-6-5-8-16(26)17-9-7-11-31-17/h7,9,11-13,16H,5-6,8,10H2,1-4H3,(H,24,27)(H,23,25,29)
InChIKeyYAPMRRJYTTYISF-UHFFFAOYSA-N
XLogP4.49
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2R)-2-phenylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
CID 167033491
tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164752417
tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164751478
tert-butyl N-[5-[[2-(2-cyclohexylpiperidin-1-yl)-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752750
tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
CID 167033371
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,6R)-6-methyl-2-thiophen-2-ylazepan-1-yl]-2-oxoacetamide
CID 175636967
tert-butyl N-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164750648
tert-butyl N-[5-[[2-[(2S,5R)-2-(4-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164753133
tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164752613
tert-butyl N-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752601
tert-butyl N-[5-[[2-[(2S,5R)-2-(3-hydroxy-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752540
tert-butyl N-[5-[[2-[(2R,5S)-2-(3,5-difluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164753119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate (CID 164753900) is tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2CCCCC2c2cccs2)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate?
The InChIKey is YAPMRRJYTTYISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-14-12-15(13-23-18(14)25-21(29)30-22(2,3)4)24-19(27)20(28)26-10-6-5-8-16(26)17-9-7-11-31-17/h7,9,11-13,16H,5-6,8,10H2,1-4H3,(H,24,27)(H,23,25,29).
What are the key properties of tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate?
tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 444.56 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 164753900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).