2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one

C16H29N3OS2 — CID 167824540

IUPAC2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
SMILESCC(C(=O)N1CC2(CCNCC2)CC1C)N1CSCCSC1
InChIInChI=1S/C16H29N3OS2/c1-13-9-16(3-5-17-6-4-16)10-19(13)15(20)14(2)18-11-21-7-8-22-12-18/h13-14,17H,3-12H2,1-2H3
InChIKeyNMUVSWHOBRWBFR-UHFFFAOYSA-N
MW343.56 g/mol
LogP2.06
Rot. Bonds2

About 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one

2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one (PubChem CID 167824540) has the molecular formula C16H29N3OS2 and a molecular weight of 343.56 g/mol. Its IUPAC name is 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one.

Molecular Properties

Compound Name2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
PubChem CID167824540
Molecular FormulaC16H29N3OS2
Molecular Weight343.56 g/mol
Exact Mass343.18
IUPAC Name2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
SMILESCC(C(=O)N1CC2(CCNCC2)CC1C)N1CSCCSC1
InChIInChI=1S/C16H29N3OS2/c1-13-9-16(3-5-17-6-4-16)10-19(13)15(20)14(2)18-11-21-7-8-22-12-18/h13-14,17H,3-12H2,1-2H3
InChIKeyNMUVSWHOBRWBFR-UHFFFAOYSA-N
XLogP2.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
The IUPAC name of 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one (CID 167824540) is 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one.
What is the SMILES notation for 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
The canonical SMILES for 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one is CC(C(=O)N1CC2(CCNCC2)CC1C)N1CSCCSC1.
What is the InChIKey of 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
The InChIKey is NMUVSWHOBRWBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS2/c1-13-9-16(3-5-17-6-4-16)10-19(13)15(20)14(2)18-11-21-7-8-22-12-18/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one?
2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one has a molecular weight of 343.56 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5,3-dithiazepan-3-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one is sourced from PubChem (CID 167824540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).