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

C21H21N7O3S2 — CID 11294663

IUPAC3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide
SMILESCNc1nc2oc(-c3cccc(CNS(=O)(=O)c4c(C)nsc4C)c3)nc2c2c1ncn2C
InChIInChI=1S/C21H21N7O3S2/c1-11-18(12(2)32-27-11)33(29,30)24-9-13-6-5-7-14(8-13)20-25-16-17-15(23-10-28(17)4)19(22-3)26-21(16)31-20/h5-8,10,24H,9H2,1-4H3,(H,22,26)
InChIKeyAWMFFRRGGYNFAH-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.37
Rot. Bonds6

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

3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide (PubChem CID 11294663) has the molecular formula C21H21N7O3S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide
PubChem CID11294663
Molecular FormulaC21H21N7O3S2
Molecular Weight483.58 g/mol
Exact Mass483.11
IUPAC Name3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide
SMILESCNc1nc2oc(-c3cccc(CNS(=O)(=O)c4c(C)nsc4C)c3)nc2c2c1ncn2C
InChIInChI=1S/C21H21N7O3S2/c1-11-18(12(2)32-27-11)33(29,30)24-9-13-6-5-7-14(8-13)20-25-16-17-15(23-10-28(17)4)19(22-3)26-21(16)31-20/h5-8,10,24H,9H2,1-4H3,(H,22,26)
InChIKeyAWMFFRRGGYNFAH-UHFFFAOYSA-N
XLogP3.37
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide (CID 11294663) is 3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide is CNc1nc2oc(-c3cccc(CNS(=O)(=O)c4c(C)nsc4C)c3)nc2c2c1ncn2C.
What is the InChIKey of 3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide?
The InChIKey is AWMFFRRGGYNFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S2/c1-11-18(12(2)32-27-11)33(29,30)24-9-13-6-5-7-14(8-13)20-25-16-17-15(23-10-28(17)4)19(22-3)26-21(16)31-20/h5-8,10,24H,9H2,1-4H3,(H,22,26).
What are the key properties of 3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide?
3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide has a molecular weight of 483.58 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]-1,2-thiazole-4-sulfonamide is sourced from PubChem (CID 11294663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).