N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

C20H20N4O3S2 — CID 121123651

IUPACN-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
SMILESCc1nc(-c2ccco2)sc1CNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3
InChIInChI=1S/C20H20N4O3S2/c1-11-16(29-18(22-11)15-6-3-7-27-15)9-21-17(25)8-12-10-28-20-23-14-5-2-4-13(14)19(26)24(12)20/h3,6-7,12H,2,4-5,8-10H2,1H3,(H,21,25)
InChIKeyXTYLNDQTCSRHCS-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.11
Rot. Bonds5

About N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide

N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (PubChem CID 121123651) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.

Molecular Properties

Compound NameN-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
PubChem CID121123651
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
SMILESCc1nc(-c2ccco2)sc1CNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3
InChIInChI=1S/C20H20N4O3S2/c1-11-16(29-18(22-11)15-6-3-7-27-15)9-21-17(25)8-12-10-28-20-23-14-5-2-4-13(14)19(26)24(12)20/h3,6-7,12H,2,4-5,8-10H2,1H3,(H,21,25)
InChIKeyXTYLNDQTCSRHCS-UHFFFAOYSA-N
XLogP3.11
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The IUPAC name of N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide (CID 121123651) is N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide.
What is the SMILES notation for N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The canonical SMILES for N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is Cc1nc(-c2ccco2)sc1CNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3.
What is the InChIKey of N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
The InChIKey is XTYLNDQTCSRHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-11-16(29-18(22-11)15-6-3-7-27-15)9-21-17(25)8-12-10-28-20-23-14-5-2-4-13(14)19(26)24(12)20/h3,6-7,12H,2,4-5,8-10H2,1H3,(H,21,25).
What are the key properties of N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide?
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide is sourced from PubChem (CID 121123651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).