N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

C18H20N4O2S3 — CID 55734252

IUPACN-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
SMILESCCc1nc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)sc1C
InChIInChI=1S/C18H20N4O2S3/c1-3-11-9(2)26-18(19-11)22-14(23)8-25-7-13-20-16(24)15-10-5-4-6-12(10)27-17(15)21-13/h3-8H2,1-2H3,(H,19,22,23)(H,20,21,24)
InChIKeyCUFXIURPQIMKJJ-UHFFFAOYSA-N
MW420.59 g/mol
LogP3.67
Rot. Bonds6

About N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide

N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (PubChem CID 55734252) has the molecular formula C18H20N4O2S3 and a molecular weight of 420.59 g/mol. Its IUPAC name is N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
PubChem CID55734252
Molecular FormulaC18H20N4O2S3
Molecular Weight420.59 g/mol
Exact Mass420.07
IUPAC NameN-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
SMILESCCc1nc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)sc1C
InChIInChI=1S/C18H20N4O2S3/c1-3-11-9(2)26-18(19-11)22-14(23)8-25-7-13-20-16(24)15-10-5-4-6-12(10)27-17(15)21-13/h3-8H2,1-2H3,(H,19,22,23)(H,20,21,24)
InChIKeyCUFXIURPQIMKJJ-UHFFFAOYSA-N
XLogP3.67
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide with MolForge

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Related Compounds

N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166184963
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 26881303
N-(6-methyl-2-pyridinyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 43016751
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 26012226
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 29411584
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 24568661
N-[4-(dimethylamino)-2-methylphenyl]-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 55709559
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide
CID 47835500
N-(2-hydroxyethyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783496
propyl 4-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]benzoate
CID 34145130
(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119243664
N-(2-amino-2-methylpropyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide;hydrochloride
CID 119628909

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide (CID 55734252) is N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is CCc1nc(NC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)sc1C.
What is the InChIKey of N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
The InChIKey is CUFXIURPQIMKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S3/c1-3-11-9(2)26-18(19-11)22-14(23)8-25-7-13-20-16(24)15-10-5-4-6-12(10)27-17(15)21-13/h3-8H2,1-2H3,(H,19,22,23)(H,20,21,24).
What are the key properties of N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide?
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide has a molecular weight of 420.59 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 55734252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).