N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine

C19H37N3O2S — CID 171358913

IUPACN-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine
SMILESC[C@@H](CN1CCCCCC1)NC1CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C19H37N3O2S/c1-17(16-21-10-4-2-3-5-11-21)20-18-6-12-22(13-7-18)19-8-14-25(23,24)15-9-19/h17-20H,2-16H2,1H3/t17-/m0/s1
InChIKeyWPNLCHACXOXZCO-KRWDZBQOSA-N
MW371.59 g/mol
LogP1.88
Rot. Bonds5

About N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine

N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine (PubChem CID 171358913) has the molecular formula C19H37N3O2S and a molecular weight of 371.59 g/mol. Its IUPAC name is N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine
PubChem CID171358913
Molecular FormulaC19H37N3O2S
Molecular Weight371.59 g/mol
Exact Mass371.26
IUPAC NameN-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine
SMILESC[C@@H](CN1CCCCCC1)NC1CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C19H37N3O2S/c1-17(16-21-10-4-2-3-5-11-21)20-18-6-12-22(13-7-18)19-8-14-25(23,24)15-9-19/h17-20H,2-16H2,1H3/t17-/m0/s1
InChIKeyWPNLCHACXOXZCO-KRWDZBQOSA-N
XLogP1.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.59
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine?
The IUPAC name of N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine (CID 171358913) is N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine.
What is the SMILES notation for N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine?
The canonical SMILES for N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine is C[C@@H](CN1CCCCCC1)NC1CCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine?
The InChIKey is WPNLCHACXOXZCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H37N3O2S/c1-17(16-21-10-4-2-3-5-11-21)20-18-6-12-22(13-7-18)19-8-14-25(23,24)15-9-19/h17-20H,2-16H2,1H3/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine?
N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine has a molecular weight of 371.59 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azepan-1-yl)propan-2-yl]-1-(1,1-dioxothian-4-yl)piperidin-4-amine is sourced from PubChem (CID 171358913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).