11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C17H22N4OS2 — CID 102013115

IUPAC11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1sc2nc3sc(CNC4CCCCCC4)nn3c(=O)c2c1C
InChIInChI=1S/C17H22N4OS2/c1-10-11(2)23-15-14(10)16(22)21-17(19-15)24-13(20-21)9-18-12-7-5-3-4-6-8-12/h12,18H,3-9H2,1-2H3
InChIKeyHONOQWDDRNBEFO-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.79
Rot. Bonds3

About 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 102013115) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID102013115
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC Name11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCc1sc2nc3sc(CNC4CCCCCC4)nn3c(=O)c2c1C
InChIInChI=1S/C17H22N4OS2/c1-10-11(2)23-15-14(10)16(22)21-17(19-15)24-13(20-21)9-18-12-7-5-3-4-6-8-12/h12,18H,3-9H2,1-2H3
InChIKeyHONOQWDDRNBEFO-UHFFFAOYSA-N
XLogP3.79
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one with MolForge

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Related Compounds

4,5-dimethyl-11-[[(5-methylcyclooctyl)amino]methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 102013116
4,5-dimethyl-11-[(4-methylanilino)methyl]-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 10832127
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cycloheptanamine
CID 79017994
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopentanamine
CID 114354348
N-cycloheptyl-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822106
7-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46623361
N-[(5-methyl-1,3-thiazol-2-yl)methyl]cycloheptanamine
CID 115655830
N-cyclohexyl-2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2639502
N-cyclohexyl-2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1463196
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
3-(2-cyclopentyl-2-oxoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 115648591
N-[(1R,2S)-2-methylcyclohexyl]-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2685496

Frequently Asked Questions

What is the IUPAC name of 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 102013115) is 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is Cc1sc2nc3sc(CNC4CCCCCC4)nn3c(=O)c2c1C.
What is the InChIKey of 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is HONOQWDDRNBEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-10-11(2)23-15-14(10)16(22)21-17(19-15)24-13(20-21)9-18-12-7-5-3-4-6-8-12/h12,18H,3-9H2,1-2H3.
What are the key properties of 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 362.52 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(cycloheptylamino)methyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 102013115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).