N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene

C33H44N4O3S — CID 143400485

IUPACN-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene
SMILESCC.C[C@@H](Cc1csc2ccccc12)NC(=O)C1CCNCC1.Cc1cccc2ccccc12.O=CNCNC=O
InChIInChI=1S/C17H22N2OS.C11H10.C3H6N2O2.C2H6/c1-12(19-17(20)13-6-8-18-9-7-13)10-14-11-21-16-5-3-2-4-15(14)16;1-9-5-4-7-10-6-2-3-8-11(9)10;6-2-4-1-5-3-7;1-2/h2-5,11-13,18H,6-10H2,1H3,(H,19,20);2-8H,1H3;2-3H,1H2,(H,4,6)(H,5,7);1-2H3/t12-;;;/m0.../s1
InChIKeyUWVXSRKIHNNYOJ-JNQXMBDASA-N
MW576.81 g/mol
LogP5.56
Rot. Bonds8

About N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene

N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene (PubChem CID 143400485) has the molecular formula C33H44N4O3S and a molecular weight of 576.81 g/mol. Its IUPAC name is N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene.

Molecular Properties

Compound NameN-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene
PubChem CID143400485
Molecular FormulaC33H44N4O3S
Molecular Weight576.81 g/mol
Exact Mass576.31
IUPAC NameN-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene
SMILESCC.C[C@@H](Cc1csc2ccccc12)NC(=O)C1CCNCC1.Cc1cccc2ccccc12.O=CNCNC=O
InChIInChI=1S/C17H22N2OS.C11H10.C3H6N2O2.C2H6/c1-12(19-17(20)13-6-8-18-9-7-13)10-14-11-21-16-5-3-2-4-15(14)16;1-9-5-4-7-10-6-2-3-8-11(9)10;6-2-4-1-5-3-7;1-2/h2-5,11-13,18H,6-10H2,1H3,(H,19,20);2-8H,1H3;2-3H,1H2,(H,4,6)(H,5,7);1-2H3/t12-;;;/m0.../s1
InChIKeyUWVXSRKIHNNYOJ-JNQXMBDASA-N
XLogP5.56
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene 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

N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 143400483
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-cyclopropylacetamide
CID 121023406
N-[2-(1-benzothiophen-3-yl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119296481
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-cyclopentylsulfanylacetamide
CID 146079150
N-[1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 143760622
2-methyl-N-[1-(2-methylphenyl)propan-2-yl]piperidine-4-carboxamide
CID 106739216
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-4-methylthiadiazole-5-carboxamide
CID 121023381
N-[3-methyl-1-(2-methylphenyl)butyl]piperidine-4-carboxamide;hydrochloride
CID 119323124
N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]amino]-3-(8,9-dihydro-7H-benzo[7]annulen-5-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 143400407
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-3-thiophen-3-ylprop-2-enamide
CID 171136942
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-bromobenzamide
CID 119106153
N-[1-(2-bromophenyl)propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 119814306

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene?
The IUPAC name of N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene (CID 143400485) is N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene.
What is the SMILES notation for N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene?
The canonical SMILES for N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene is CC.C[C@@H](Cc1csc2ccccc12)NC(=O)C1CCNCC1.Cc1cccc2ccccc12.O=CNCNC=O.
What is the InChIKey of N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene?
The InChIKey is UWVXSRKIHNNYOJ-JNQXMBDASA-N. The full InChI is InChI=1S/C17H22N2OS.C11H10.C3H6N2O2.C2H6/c1-12(19-17(20)13-6-8-18-9-7-13)10-14-11-21-16-5-3-2-4-15(14)16;1-9-5-4-7-10-6-2-3-8-11(9)10;6-2-4-1-5-3-7;1-2/h2-5,11-13,18H,6-10H2,1H3,(H,19,20);2-8H,1H3;2-3H,1H2,(H,4,6)(H,5,7);1-2H3/t12-;;;/m0.../s1.
What are the key properties of N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene?
N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene has a molecular weight of 576.81 g/mol, XLogP of 5.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1-benzothiophen-3-yl)propan-2-yl]piperidine-4-carboxamide;ethane;N-(formamidomethyl)formamide;1-methylnaphthalene is sourced from PubChem (CID 143400485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).