N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide

C16H22N2O2S — CID 79158728

IUPACN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C(=O)NCc2cc(C#CCCO)cs2)C1
InChIInChI=1S/C16H22N2O2S/c1-13-5-4-7-18(11-13)16(20)17-10-15-9-14(12-21-15)6-2-3-8-19/h9,12-13,19H,3-5,7-8,10-11H2,1H3,(H,17,20)
InChIKeyDWQBGMWPZGYTCU-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.42
Rot. Bonds3

About N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide

N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide (PubChem CID 79158728) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide
PubChem CID79158728
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C(=O)NCc2cc(C#CCCO)cs2)C1
InChIInChI=1S/C16H22N2O2S/c1-13-5-4-7-18(11-13)16(20)17-10-15-9-14(12-21-15)6-2-3-8-19/h9,12-13,19H,3-5,7-8,10-11H2,1H3,(H,17,20)
InChIKeyDWQBGMWPZGYTCU-UHFFFAOYSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
CID 79161253
4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 55249794
3-[5-[[(3-methylpiperidine-1-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79159049
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 103197962
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(oxolan-2-yl)acetamide
CID 65160059
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide
CID 113374803
N-[(5-chlorothiophen-2-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 75813166
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidine-1-carboxamide
CID 79158748
N-ethyl-3-methylpiperidine-1-carboxamide
CID 89048200
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholine-4-carboxamide
CID 79157114
3-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690045
3-methyl-N-prop-2-ynylpiperidine-1-carboxamide
CID 112722495

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide?
The IUPAC name of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide (CID 79158728) is N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide is CC1CCCN(C(=O)NCc2cc(C#CCCO)cs2)C1.
What is the InChIKey of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide?
The InChIKey is DWQBGMWPZGYTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13-5-4-7-18(11-13)16(20)17-10-15-9-14(12-21-15)6-2-3-8-19/h9,12-13,19H,3-5,7-8,10-11H2,1H3,(H,17,20).
What are the key properties of N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide?
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 79158728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).