N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

C23H23N5O2S3 — CID 3206596

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nc(COc3ccccc3)nc3sc4c(c23)CCCC4)s1
InChIInChI=1S/C23H23N5O2S3/c1-2-19-27-28-23(33-19)26-18(29)13-31-21-20-15-10-6-7-11-16(15)32-22(20)25-17(24-21)12-30-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,26,28,29)
InChIKeyPKOOAIGWPXYZFS-UHFFFAOYSA-N
MW497.67 g/mol
LogP5.29
Rot. Bonds8

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 3206596) has the molecular formula C23H23N5O2S3 and a molecular weight of 497.67 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID3206596
Molecular FormulaC23H23N5O2S3
Molecular Weight497.67 g/mol
Exact Mass497.10
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCc1nnc(NC(=O)CSc2nc(COc3ccccc3)nc3sc4c(c23)CCCC4)s1
InChIInChI=1S/C23H23N5O2S3/c1-2-19-27-28-23(33-19)26-18(29)13-31-21-20-15-10-6-7-11-16(15)32-22(20)25-17(24-21)12-30-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,26,28,29)
InChIKeyPKOOAIGWPXYZFS-UHFFFAOYSA-N
XLogP5.29
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 3184581
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3167598
N-(4-acetamidophenyl)-2-[[2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3197490
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3142513
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3189372
N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3881324
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
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 982912
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3200129
N-(4-ethylphenyl)-2-[[2-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 3137200
N-(2-chlorophenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383602

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 3206596) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is CCc1nnc(NC(=O)CSc2nc(COc3ccccc3)nc3sc4c(c23)CCCC4)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is PKOOAIGWPXYZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S3/c1-2-19-27-28-23(33-19)26-18(29)13-31-21-20-15-10-6-7-11-16(15)32-22(20)25-17(24-21)12-30-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3,(H,26,28,29).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 497.67 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[2-(phenoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 3206596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).