[3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone

C15H22N2O2S2 — CID 103418357

IUPAC[3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
SMILESCSc1c(N2CCC(CO)CC2)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C15H22N2O2S2/c1-20-14-11(16)13(12(19)10-2-3-10)21-15(14)17-6-4-9(8-18)5-7-17/h9-10,18H,2-8,16H2,1H3
InChIKeyHSVVEHUUDLLQHH-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.85
Rot. Bonds5

About [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone

[3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone (PubChem CID 103418357) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
PubChem CID103418357
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name[3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
SMILESCSc1c(N2CCC(CO)CC2)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C15H22N2O2S2/c1-20-14-11(16)13(12(19)10-2-3-10)21-15(14)17-6-4-9(8-18)5-7-17/h9-10,18H,2-8,16H2,1H3
InChIKeyHSVVEHUUDLLQHH-UHFFFAOYSA-N
XLogP2.85
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-Amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-2-methylpropan-1-one
CID 103422824
[3-Amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]-cyclopropylmethanone
CID 103422857
1-[3-Amino-4-methylsulfanyl-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone
CID 103422866
1-[3-Amino-4-methylsulfanyl-5-[4-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone
CID 103422888
1-[3-Amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-2-methylpropan-1-one
CID 103509407
[3-Amino-4-methylsulfanyl-5-[methyl(2,2,2-trifluoroethyl)amino]thiophen-2-yl]-cyclopropylmethanone
CID 103509457
1-[3-Amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103417311
[3-Amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone
CID 103417360
4-Amino-5-(cyclopropanecarbonyl)-2-(3-hydroxypiperidin-1-yl)thiophene-3-carbonitrile
CID 103417512
4-Amino-2-(3-hydroxypiperidin-1-yl)-5-propanoylthiophene-3-carbonitrile
CID 103417513
4-Amino-5-(cyclopropanecarbonyl)-2-(3-hydroxypiperidin-1-yl)thiophene-3-carboxamide
CID 103417514
3-Amino-4-cyclopropyl-5-(3-hydroxypiperidin-1-yl)thiophene-2-carboxamide
CID 103417519

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone?
The IUPAC name of [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone (CID 103418357) is [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone?
The canonical SMILES for [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone is CSc1c(N2CCC(CO)CC2)sc(C(=O)C2CC2)c1N.
What is the InChIKey of [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone?
The InChIKey is HSVVEHUUDLLQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-20-14-11(16)13(12(19)10-2-3-10)21-15(14)17-6-4-9(8-18)5-7-17/h9-10,18H,2-8,16H2,1H3.
What are the key properties of [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone?
[3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone has a molecular weight of 326.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylthiophen-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 103418357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).