3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide

C19H26N4OS — CID 167867938

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCCN(C)C2c2cccs2)N=N1
InChIInChI=1S/C19H26N4OS/c1-3-4-10-19(21-22-19)11-9-17(24)20-14-15-7-5-12-23(2)18(15)16-8-6-13-25-16/h1,6,8,13,15,18H,4-5,7,9-12,14H2,2H3,(H,20,24)
InChIKeyBNBOAVOAGSKCDI-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.60
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide (PubChem CID 167867938) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide
PubChem CID167867938
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCCN(C)C2c2cccs2)N=N1
InChIInChI=1S/C19H26N4OS/c1-3-4-10-19(21-22-19)11-9-17(24)20-14-15-7-5-12-23(2)18(15)16-8-6-13-25-16/h1,6,8,13,15,18H,4-5,7,9-12,14H2,2H3,(H,20,24)
InChIKeyBNBOAVOAGSKCDI-UHFFFAOYSA-N
XLogP3.60
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide
CID 167786638
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
2,3-dihydroxy-N-[[(2R,3S)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]benzamide
CID 124625545
N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
CID 129378000
1-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 129378110
3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111666022
N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441562
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide
CID 166418078
N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166423322
6-chloro-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methylamino]pyridazine-4-carboxamide
CID 133340874
2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111666751
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666158

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide (CID 167867938) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCC2CCCN(C)C2c2cccs2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide?
The InChIKey is BNBOAVOAGSKCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-3-4-10-19(21-22-19)11-9-17(24)20-14-15-7-5-12-23(2)18(15)16-8-6-13-25-16/h1,6,8,13,15,18H,4-5,7,9-12,14H2,2H3,(H,20,24).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide has a molecular weight of 358.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide is sourced from PubChem (CID 167867938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).