4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C16H18N4OS — CID 706057

IUPAC4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C
InChIInChI=1S/C16H18N4OS/c1-10-11(2)22-15-14(10)16(21)20-12(17-15)6-7-13(18-20)19-8-4-3-5-9-19/h6-7H,3-5,8-9H2,1-2H3
InChIKeyOQEFVYJWPPDBGS-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.91
Rot. Bonds1

About 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 706057) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID706057
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C
InChIInChI=1S/C16H18N4OS/c1-10-11(2)22-15-14(10)16(21)20-12(17-15)6-7-13(18-20)19-8-4-3-5-9-19/h6-7H,3-5,8-9H2,1-2H3
InChIKeyOQEFVYJWPPDBGS-UHFFFAOYSA-N
XLogP2.91
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-N'-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)imidoformamide
CID 9632285
5-(3,5-Dimethylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 3651578
5-(4-Ethylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 866600
3-(benzylideneamino)-2,5,6-trimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6872229
N-benzyl-N-ethyl-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017796
5-{[3-(dimethylamino)propyl]amino}-9,10-dimethyl-8H-thieno[2',3':4,5]pyrimido[2,1-a]phthalazin-8-one
CID 1587482
3-[1-(Cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 16671026
2-[(4-methylpiperazin-1-yl)carbonyl]-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 866572
2-[(4-Methylpiperidino)carbonyl]-4H-pyrido[1,2-A]thieno[2,3-D]pyrimidin-4-one
CID 866607
5-(3-Methylpiperidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4282213
2,3-Dimethyl-7-pyrrolidino-thieno[1,2]pyrimido[4,5-c]pyridazin-4-one
CID 5307465
2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]thieno-[2,3-d]pyrimidine-7-carboxamide
CID 12862368

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 706057) is 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is Cc1sc2nc3ccc(N4CCCCC4)nn3c(=O)c2c1C.
What is the InChIKey of 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is OQEFVYJWPPDBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-11(2)22-15-14(10)16(21)20-12(17-15)6-7-13(18-20)19-8-4-3-5-9-19/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 314.41 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-12-piperidin-1-yl-6-thia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 706057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).