N-[1-[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]ethyl]acetamide

C19H20N6OS — CID 21083887

IUPACN-[1-[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]ethyl]acetamide
SMILESCNc1nc2sc(-c3cccc(C(C)NC(C)=O)c3)nc2c2c1ncn2C
InChIInChI=1S/C19H20N6OS/c1-10(22-11(2)26)12-6-5-7-13(8-12)18-23-15-16-14(21-9-25(16)4)17(20-3)24-19(15)27-18/h5-10H,1-4H3,(H,20,24)(H,22,26)
InChIKeyAPRXYRORERCWAV-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.48
Rot. Bonds4

About N-[1-[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]ethyl]acetamide

N-[1-[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]ethyl]acetamide (PubChem CID 21083887) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is N-[1-[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]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[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]ethyl]acetamide
PubChem CID21083887
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC NameN-[1-[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]ethyl]acetamide
SMILESCNc1nc2sc(-c3cccc(C(C)NC(C)=O)c3)nc2c2c1ncn2C
InChIInChI=1S/C19H20N6OS/c1-10(22-11(2)26)12-6-5-7-13(8-12)18-23-15-16-14(21-9-25(16)4)17(20-3)24-19(15)27-18/h5-10H,1-4H3,(H,20,24)(H,22,26)
InChIKeyAPRXYRORERCWAV-UHFFFAOYSA-N
XLogP3.48
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[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]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[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]ethyl]acetamide?
The IUPAC name of N-[1-[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]ethyl]acetamide (CID 21083887) is N-[1-[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]ethyl]acetamide.
What is the SMILES notation for N-[1-[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]ethyl]acetamide?
The canonical SMILES for N-[1-[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]ethyl]acetamide is CNc1nc2sc(-c3cccc(C(C)NC(C)=O)c3)nc2c2c1ncn2C.
What is the InChIKey of N-[1-[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]ethyl]acetamide?
The InChIKey is APRXYRORERCWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-10(22-11(2)26)12-6-5-7-13(8-12)18-23-15-16-14(21-9-25(16)4)17(20-3)24-19(15)27-18/h5-10H,1-4H3,(H,20,24)(H,22,26).
What are the key properties of N-[1-[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]ethyl]acetamide?
N-[1-[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]ethyl]acetamide has a molecular weight of 380.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[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]ethyl]acetamide is sourced from PubChem (CID 21083887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).