1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine

C16H18ClN5OS — CID 129050109

IUPAC1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(CN2CCc3c(sc4ncnc(Cl)c34)C2)on1
InChIInChI=1S/C16H18ClN5OS/c1-21(2)6-10-5-11(23-20-10)7-22-4-3-12-13(8-22)24-16-14(12)15(17)18-9-19-16/h5,9H,3-4,6-8H2,1-2H3
InChIKeyMGPJBNIZSFROBK-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.95
Rot. Bonds4

About 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine

1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine (PubChem CID 129050109) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine
PubChem CID129050109
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC Name1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(CN2CCc3c(sc4ncnc(Cl)c34)C2)on1
InChIInChI=1S/C16H18ClN5OS/c1-21(2)6-10-5-11(23-20-10)7-22-4-3-12-13(8-22)24-16-14(12)15(17)18-9-19-16/h5,9H,3-4,6-8H2,1-2H3
InChIKeyMGPJBNIZSFROBK-UHFFFAOYSA-N
XLogP2.95
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

4-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-N,N-dimethylbutanamide
CID 123379347
(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
CID 59586930
4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 160921786
3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]pyrrolidin-2-one
CID 159343436
11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11681662
11-(3-methylbutyl)-3-(4-methylpiperazin-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 91916139
3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-2-methylpropan-1-one
CID 162228621
3-chloro-N-(3,3,3-trifluoropropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide
CID 118553228
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
N-(4-chloro-2-fluorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 155553572
11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11648613
2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 123937415

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine (CID 129050109) is 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine is CN(C)Cc1cc(CN2CCc3c(sc4ncnc(Cl)c34)C2)on1.
What is the InChIKey of 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is MGPJBNIZSFROBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5OS/c1-21(2)6-10-5-11(23-20-10)7-22-4-3-12-13(8-22)24-16-14(12)15(17)18-9-19-16/h5,9H,3-4,6-8H2,1-2H3.
What are the key properties of 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine?
1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 363.87 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)methyl]-1,2-oxazol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 129050109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).