1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone

C17H26N2OS — CID 66348467

IUPAC1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
SMILESCC(C)NCc1cccc(SCC(=O)N2CCCCC2)c1
InChIInChI=1S/C17H26N2OS/c1-14(2)18-12-15-7-6-8-16(11-15)21-13-17(20)19-9-4-3-5-10-19/h6-8,11,14,18H,3-5,9-10,12-13H2,1-2H3
InChIKeyGMRRPGSQINBGQW-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.29
Rot. Bonds6

About 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone

1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone (PubChem CID 66348467) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
PubChem CID66348467
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
SMILESCC(C)NCc1cccc(SCC(=O)N2CCCCC2)c1
InChIInChI=1S/C17H26N2OS/c1-14(2)18-12-15-7-6-8-16(11-15)21-13-17(20)19-9-4-3-5-10-19/h6-8,11,14,18H,3-5,9-10,12-13H2,1-2H3
InChIKeyGMRRPGSQINBGQW-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107
N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 66348468
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66349249
N-[[3-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]phenyl]methyl]propan-2-amine
CID 82888283
N-cyclopropyl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66347114
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055
2-[(3-bromophenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931628

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone?
The IUPAC name of 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone (CID 66348467) is 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone.
What is the SMILES notation for 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone?
The canonical SMILES for 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone is CC(C)NCc1cccc(SCC(=O)N2CCCCC2)c1.
What is the InChIKey of 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone?
The InChIKey is GMRRPGSQINBGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-14(2)18-12-15-7-6-8-16(11-15)21-13-17(20)19-9-4-3-5-10-19/h6-8,11,14,18H,3-5,9-10,12-13H2,1-2H3.
What are the key properties of 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone?
1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone has a molecular weight of 306.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone is sourced from PubChem (CID 66348467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).