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

C21H23N3OS2 — CID 4809706

IUPACN-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C21H23N3OS2/c1-14(10-11-15-6-3-2-4-7-15)24-18(25)12-26-20-19-16-8-5-9-17(16)27-21(19)23-13-22-20/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,24,25)
InChIKeyKGBSBDVWJGRLCV-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.41
Rot. Bonds7

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

N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide (PubChem CID 4809706) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
PubChem CID4809706
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC NameN-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CSc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C21H23N3OS2/c1-14(10-11-15-6-3-2-4-7-15)24-18(25)12-26-20-19-16-8-5-9-17(16)27-21(19)23-13-22-20/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,24,25)
InChIKeyKGBSBDVWJGRLCV-UHFFFAOYSA-N
XLogP4.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3486879
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2707837
ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate
CID 4714209
N-[(2S)-2-phenylpropyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886240
N-(3-methylbutyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809962
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7886250
N-[[(2R)-butan-2-yl]carbamoyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7887004
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577685
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577687
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
methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate
CID 8577658
N-[(2R)-4-phenylbutan-2-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2707946

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The IUPAC name of N-(4-phenylbutan-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 4809706) is N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is CC(CCc1ccccc1)NC(=O)CSc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
The InChIKey is KGBSBDVWJGRLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-14(10-11-15-6-3-2-4-7-15)24-18(25)12-26-20-19-16-8-5-9-17(16)27-21(19)23-13-22-20/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,24,25).
What are the key properties of N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide?
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide has a molecular weight of 397.57 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide is sourced from PubChem (CID 4809706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).