N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide

C18H18N6OS — CID 21083895

IUPACN-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide
SMILESCNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIInChI=1S/C18H18N6OS/c1-10(25)20-8-11-5-4-6-12(7-11)17-22-14-15-13(21-9-24(15)3)16(19-2)23-18(14)26-17/h4-7,9H,8H2,1-3H3,(H,19,23)(H,20,25)
InChIKeyJBRXERAIDOFGSA-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.92
Rot. Bonds4

About N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide

N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide (PubChem CID 21083895) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide
PubChem CID21083895
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC NameN-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide
SMILESCNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIInChI=1S/C18H18N6OS/c1-10(25)20-8-11-5-4-6-12(7-11)17-22-14-15-13(21-9-24(15)3)16(19-2)23-18(14)26-17/h4-7,9H,8H2,1-3H3,(H,19,23)(H,20,25)
InChIKeyJBRXERAIDOFGSA-UHFFFAOYSA-N
XLogP2.92
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide (CID 21083895) is N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide is CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C.
What is the InChIKey of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide?
The InChIKey is JBRXERAIDOFGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-10(25)20-8-11-5-4-6-12(7-11)17-22-14-15-13(21-9-24(15)3)16(19-2)23-18(14)26-17/h4-7,9H,8H2,1-3H3,(H,19,23)(H,20,25).
What are the key properties of N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide?
N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide has a molecular weight of 366.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 21083895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).