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

C22H21N5O2S3 — CID 3170431

IUPAC2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nnc(-c3ccccc3C)s2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C22H21N5O2S3/c1-3-27-20(29)17-14-9-6-10-15(14)31-19(17)24-22(27)30-11-16(28)23-21-26-25-18(32-21)13-8-5-4-7-12(13)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,23,26,28)
InChIKeyMYLNMVUYLOCJAD-UHFFFAOYSA-N
MW483.64 g/mol
LogP4.52
Rot. Bonds6

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

2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3170431) has the molecular formula C22H21N5O2S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3170431
Molecular FormulaC22H21N5O2S3
Molecular Weight483.64 g/mol
Exact Mass483.09
IUPAC Name2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nnc(-c3ccccc3C)s2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C22H21N5O2S3/c1-3-27-20(29)17-14-9-6-10-15(14)31-19(17)24-22(27)30-11-16(28)23-21-26-25-18(32-21)13-8-5-4-7-12(13)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,23,26,28)
InChIKeyMYLNMVUYLOCJAD-UHFFFAOYSA-N
XLogP4.52
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-(2,6-dichlorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3572376
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 35773369
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3865107
2-[[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16570259
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3633296
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4212356
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
N-(3-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2357258
N-(2,6-dimethylphenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135996187
4-[[2-[[12-oxo-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzamide
CID 2102645
N-[4-(difluoromethoxy)phenyl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3926052

Frequently Asked Questions

What is the IUPAC name of 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 3170431) is 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is CCn1c(SCC(=O)Nc2nnc(-c3ccccc3C)s2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MYLNMVUYLOCJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S3/c1-3-27-20(29)17-14-9-6-10-15(14)31-19(17)24-22(27)30-11-16(28)23-21-26-25-18(32-21)13-8-5-4-7-12(13)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,23,26,28).
What are the key properties of 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 483.64 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3170431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).