tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

C26H30N4O4S — CID 164751478

IUPACtert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2CCCCC2c2csc3ccccc23)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30N4O4S/c1-16-13-17(14-27-22(16)29-25(33)34-26(2,3)4)28-23(31)24(32)30-12-8-7-10-20(30)19-15-35-21-11-6-5-9-18(19)21/h5-6,9,11,13-15,20H,7-8,10,12H2,1-4H3,(H,28,31)(H,27,29,33)
InChIKeyNZKADIMNMXMHRR-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.64
Rot. Bonds3

About tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 164751478) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
PubChem CID164751478
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Nametert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2CCCCC2c2csc3ccccc23)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30N4O4S/c1-16-13-17(14-27-22(16)29-25(33)34-26(2,3)4)28-23(31)24(32)30-12-8-7-10-20(30)19-15-35-21-11-6-5-9-18(19)21/h5-6,9,11,13-15,20H,7-8,10,12H2,1-4H3,(H,28,31)(H,27,29,33)
InChIKeyNZKADIMNMXMHRR-UHFFFAOYSA-N
XLogP5.64
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate
CID 164753900
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-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
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-[5-[[2-[(2R,5S)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752601
N-(6-amino-5-methyl-3-pyridinyl)-2-oxo-2-[(2R)-2-phenylpiperidin-1-yl]acetamide
CID 164753661
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-[(2S)-5,5-dimethyl-2-(4-sulfamoylphenyl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 175637524
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
[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate
CID 164753507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 164751478) is tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2CCCCC2c2csc3ccccc23)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
The InChIKey is NZKADIMNMXMHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-16-13-17(14-27-22(16)29-25(33)34-26(2,3)4)28-23(31)24(32)30-12-8-7-10-20(30)19-15-35-21-11-6-5-9-18(19)21/h5-6,9,11,13-15,20H,7-8,10,12H2,1-4H3,(H,28,31)(H,27,29,33).
What are the key properties of tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 494.62 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164751478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).