8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C16H22N6OS — CID 87016277

IUPAC8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC(C)N1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C16H22N6OS/c1-11(2)21-7-5-20(6-8-21)10-13-17-18-16-19(3)15(23)14-12(22(13)16)4-9-24-14/h4,9,11H,5-8,10H2,1-3H3
InChIKeyIOGKOJNMFLSTIY-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.17
Rot. Bonds3

About 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 87016277) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID87016277
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCC(C)N1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1
InChIInChI=1S/C16H22N6OS/c1-11(2)21-7-5-20(6-8-21)10-13-17-18-16-19(3)15(23)14-12(22(13)16)4-9-24-14/h4,9,11H,5-8,10H2,1-3H3
InChIKeyIOGKOJNMFLSTIY-UHFFFAOYSA-N
XLogP1.17
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

8-Methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 6624813
N-(2,4-difluorophenyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 15988299
4-(4-sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N-(4-fluorophenyl)butanamide
CID 16019772
1-{4-[4-(2,3-Dimethylphenyl)piperazino]-4-oxobutyl}-4-propylthieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-5(4H)-one
CID 16019835
N-benzyl-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 16034663
N-(1-Benzyl-4-piperidinyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)butanamide
CID 20904573
1-[4-(4-Sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]piperidine-4-carboxamide
CID 20904678
N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 20904710
8-(2-Methylpropyl)-12-[4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 20904753
1-[4-(1,4'-bipiperidin-1'-yl)-4-oxobutyl]-4-(3-methylbutyl)thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 20904781
N~1~-(4-Methylbenzyl)-3-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)propanamide
CID 15988329
4-[8-(3-methoxypropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-(4-methylcyclohexyl)butanamide
CID 16019709

Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 87016277) is 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CC(C)N1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1.
What is the InChIKey of 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is IOGKOJNMFLSTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-11(2)21-7-5-20(6-8-21)10-13-17-18-16-19(3)15(23)14-12(22(13)16)4-9-24-14/h4,9,11H,5-8,10H2,1-3H3.
What are the key properties of 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 346.46 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-[(4-propan-2-ylpiperazin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 87016277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).