N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

C27H29N3O2S2 — CID 5123262

IUPACN-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29N3O2S2/c31-22(29-27-12-16-9-17(13-27)11-18(10-16)14-27)15-33-26-28-24-23(20-7-4-8-21(20)34-24)25(32)30(26)19-5-2-1-3-6-19/h1-3,5-6,16-18H,4,7-15H2,(H,29,31)
InChIKeyITIXRVJYSBAVBB-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.11
Rot. Bonds5

About N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide

N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (PubChem CID 5123262) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
PubChem CID5123262
Molecular FormulaC27H29N3O2S2
Molecular Weight491.68 g/mol
Exact Mass491.17
IUPAC NameN-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29N3O2S2/c31-22(29-27-12-16-9-17(13-27)11-18(10-16)14-27)15-33-26-28-24-23(20-7-4-8-21(20)34-24)25(32)30(26)19-5-2-1-3-6-19/h1-3,5-6,16-18H,4,7-15H2,(H,29,31)
InChIKeyITIXRVJYSBAVBB-UHFFFAOYSA-N
XLogP5.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4527982
N-cyclopropyl-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2595854
N-(1-adamantyl)-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3440602
N-(1-cyanocyclohexyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4819519
2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 23799036
N,N-dimethyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1235012
N-(3-methylbutan-2-yl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811723
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
N-(2,3-dimethylphenyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 35647985
2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 2243013
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-phenylacetamide
CID 1215019
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide (CID 5123262) is N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
The InChIKey is ITIXRVJYSBAVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S2/c31-22(29-27-12-16-9-17(13-27)11-18(10-16)14-27)15-33-26-28-24-23(20-7-4-8-21(20)34-24)25(32)30(26)19-5-2-1-3-6-19/h1-3,5-6,16-18H,4,7-15H2,(H,29,31).
What are the key properties of N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide?
N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide has a molecular weight of 491.68 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide is sourced from PubChem (CID 5123262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).