2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide

C21H23N3O2S — CID 7885862

IUPAC2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H23N3O2S/c1-14(10-11-15-6-3-2-4-7-15)23-18(25)12-24-13-22-20-19(21(24)26)16-8-5-9-17(16)27-20/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyTVAOZRZULOLFPV-CQSZACIVSA-N
MW381.50 g/mol
LogP3.08
Rot. Bonds6

About 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 7885862) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID7885862
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H23N3O2S/c1-14(10-11-15-6-3-2-4-7-15)23-18(25)12-24-13-22-20-19(21(24)26)16-8-5-9-17(16)27-20/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyTVAOZRZULOLFPV-CQSZACIVSA-N
XLogP3.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide with MolForge

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Related Compounds

N-butan-2-yl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195218
N-[(2S)-6-methylheptan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576955
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
N-benzhydryl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7885819
N-(3-methylbutan-2-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196081
N-[(2R)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630089
N-[(2S)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630091
(2S)-N-ethyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]propanamide
CID 8576929
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 7630119
N-[(1S)-1-cyclopropylethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573592
N-[2-(2-methylphenyl)ethyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 8576911
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220

Frequently Asked Questions

What is the IUPAC name of 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 7885862) is 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide is C[C@H](CCc1ccccc1)NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is TVAOZRZULOLFPV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14(10-11-15-6-3-2-4-7-15)23-18(25)12-24-13-22-20-19(21(24)26)16-8-5-9-17(16)27-20/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 7885862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).