N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide

C15H26N2OS3 — CID 99632792

IUPACN-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESO=C(NC[C@H]1CSCCS1)N1CCSC2(CCCCC2)C1
InChIInChI=1S/C15H26N2OS3/c18-14(16-10-13-11-19-8-9-20-13)17-6-7-21-15(12-17)4-2-1-3-5-15/h13H,1-12H2,(H,16,18)/t13-/m0/s1
InChIKeyPARKLLBUVHCMBJ-ZDUSSCGKSA-N
MW346.59 g/mol
LogP3.30
Rot. Bonds2

About N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide

N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide (PubChem CID 99632792) has the molecular formula C15H26N2OS3 and a molecular weight of 346.59 g/mol. Its IUPAC name is N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
PubChem CID99632792
Molecular FormulaC15H26N2OS3
Molecular Weight346.59 g/mol
Exact Mass346.12
IUPAC NameN-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESO=C(NC[C@H]1CSCCS1)N1CCSC2(CCCCC2)C1
InChIInChI=1S/C15H26N2OS3/c18-14(16-10-13-11-19-8-9-20-13)17-6-7-21-15(12-17)4-2-1-3-5-15/h13H,1-12H2,(H,16,18)/t13-/m0/s1
InChIKeyPARKLLBUVHCMBJ-ZDUSSCGKSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide (CID 99632792) is N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide is O=C(NC[C@H]1CSCCS1)N1CCSC2(CCCCC2)C1.
What is the InChIKey of N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The InChIKey is PARKLLBUVHCMBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N2OS3/c18-14(16-10-13-11-19-8-9-20-13)17-6-7-21-15(12-17)4-2-1-3-5-15/h13H,1-12H2,(H,16,18)/t13-/m0/s1.
What are the key properties of N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide has a molecular weight of 346.59 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-dithian-2-yl]methyl]-1-thia-4-azaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 99632792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).