(2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one

C16H31N3OS — CID 87956704

IUPAC(2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
SMILESCCN[C@H](CS)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3OS/c1-3-17-15(12-21)16(20)19-10-6-14(7-11-19)13-4-8-18(2)9-5-13/h13-15,17,21H,3-12H2,1-2H3/t15-/m1/s1
InChIKeyXNPYXGHAXFHIEF-OAHLLOKOSA-N
MW313.51 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one

(2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one (PubChem CID 87956704) has the molecular formula C16H31N3OS and a molecular weight of 313.51 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
PubChem CID87956704
Molecular FormulaC16H31N3OS
Molecular Weight313.51 g/mol
Exact Mass313.22
IUPAC Name(2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
SMILESCCN[C@H](CS)C(=O)N1CCC(C2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3OS/c1-3-17-15(12-21)16(20)19-10-6-14(7-11-19)13-4-8-18(2)9-5-13/h13-15,17,21H,3-12H2,1-2H3/t15-/m1/s1
InChIKeyXNPYXGHAXFHIEF-OAHLLOKOSA-N
XLogP1.47
TPSA35.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one (CID 87956704) is (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one is CCN[C@H](CS)C(=O)N1CCC(C2CCN(C)CC2)CC1.
What is the InChIKey of (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is XNPYXGHAXFHIEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H31N3OS/c1-3-17-15(12-21)16(20)19-10-6-14(7-11-19)13-4-8-18(2)9-5-13/h13-15,17,21H,3-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one?
(2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 313.51 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 87956704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).