N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide

C17H24N4O2S — CID 53008103

IUPACN-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
SMILESCN(C)CCNC(=O)c1cnc2sc3c(n2c1=O)CCCCCC3
InChIInChI=1S/C17H24N4O2S/c1-20(2)10-9-18-15(22)12-11-19-17-21(16(12)23)13-7-5-3-4-6-8-14(13)24-17/h11H,3-10H2,1-2H3,(H,18,22)
InChIKeyACFYMXAFSMAIDP-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.71
Rot. Bonds4

About N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide

N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide (PubChem CID 53008103) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
PubChem CID53008103
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
SMILESCN(C)CCNC(=O)c1cnc2sc3c(n2c1=O)CCCCCC3
InChIInChI=1S/C17H24N4O2S/c1-20(2)10-9-18-15(22)12-11-19-17-21(16(12)23)13-7-5-3-4-6-8-14(13)24-17/h11H,3-10H2,1-2H3,(H,18,22)
InChIKeyACFYMXAFSMAIDP-UHFFFAOYSA-N
XLogP1.71
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029298
N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029271
N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53029354
4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575211
3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029332
dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 17248468
12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53008088
4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one
CID 53029307
N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029294
N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029296
N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575223
N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 20942768

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide (CID 53008103) is N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide is CN(C)CCNC(=O)c1cnc2sc3c(n2c1=O)CCCCCC3.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
The InChIKey is ACFYMXAFSMAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-20(2)10-9-18-15(22)12-11-19-17-21(16(12)23)13-7-5-3-4-6-8-14(13)24-17/h11H,3-10H2,1-2H3,(H,18,22).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide is sourced from PubChem (CID 53008103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).