5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C16H16N4O2S — CID 866572

IUPAC5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIInChI=1S/C16H16N4O2S/c1-18-6-8-19(9-7-18)16(22)12-10-11-14(23-12)17-13-4-2-3-5-20(13)15(11)21/h2-5,10H,6-9H2,1H3
InChIKeyJNSGEOLFCSUFAU-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.30
Rot. Bonds1

About 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 866572) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID866572
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIInChI=1S/C16H16N4O2S/c1-18-6-8-19(9-7-18)16(22)12-10-11-14(23-12)17-13-4-2-3-5-20(13)15(11)21/h2-5,10H,6-9H2,1H3
InChIKeyJNSGEOLFCSUFAU-UHFFFAOYSA-N
XLogP1.30
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158349
N,N-diethyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 866625
2-[(4,4-dimethyl-1,3-oxazolidin-3-yl)carbonyl]-9-methyl-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 866639
N-isopropyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059275
N-(3-methoxypropyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2059297
N-allyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158353
N-allyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 2158417
N-(sec-butyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3329816
N-isobutyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3466003
N-(sec-butyl)-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3589942
N-butyl-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 3626347
9-methyl-2-[(2-methylpiperidin-1-yl)carbonyl]-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidin-4-one
CID 4138177

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 866572) is 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1.
What is the InChIKey of 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is JNSGEOLFCSUFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-18-6-8-19(9-7-18)16(22)12-10-11-14(23-12)17-13-4-2-3-5-20(13)15(11)21/h2-5,10H,6-9H2,1H3.
What are the key properties of 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 328.40 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 866572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).