1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one

C20H24N4O3S — CID 125224955

IUPAC1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@@H]2c3nc(Nc4ccccc4)ncc3CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C20H24N4O3S/c1-13(2)8-18(25)24-10-16-17(11-24)28(26,27)12-14-9-21-20(23-19(14)16)22-15-6-4-3-5-7-15/h3-7,9,13,16-17H,8,10-12H2,1-2H3,(H,21,22,23)/t16-,17-/m0/s1
InChIKeyQVOAWROHXCSKGU-IRXDYDNUSA-N
MW400.50 g/mol
LogP2.49
Rot. Bonds4

About 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one

1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one (PubChem CID 125224955) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one
PubChem CID125224955
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@@H]2c3nc(Nc4ccccc4)ncc3CS(=O)(=O)[C@H]2C1
InChIInChI=1S/C20H24N4O3S/c1-13(2)8-18(25)24-10-16-17(11-24)28(26,27)12-14-9-21-20(23-19(14)16)22-15-6-4-3-5-7-15/h3-7,9,13,16-17H,8,10-12H2,1-2H3,(H,21,22,23)/t16-,17-/m0/s1
InChIKeyQVOAWROHXCSKGU-IRXDYDNUSA-N
XLogP2.49
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

3-methyl-1-[(2S,6R)-12-(3-methylpiperidin-1-yl)-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]butan-1-one
CID 133139518
(2R,6S)-N-benzyl-4-methylsulfonyl-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine;2,2,2-trifluoroacetic acid
CID 155826550
(2R,6S)-N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-amine
CID 155902751
6,6-dioxo-N-phenyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 104609529
[(3R,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 155505953
4-[(4-fluorophenyl)methyl]-N-phenyl-4,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-11-amine;bis(2,2,2-trifluoroacetic acid)
CID 155851491
(2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 170039090
3-methyl-1-[(3S,4R)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 92991594
8-ethyl-N-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
CID 104609460
1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
3-methyl-1-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 95093486
8-phenyl-2-(pyridin-3-ylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 131670752

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one (CID 125224955) is 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1C[C@@H]2c3nc(Nc4ccccc4)ncc3CS(=O)(=O)[C@H]2C1.
What is the InChIKey of 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one?
The InChIKey is QVOAWROHXCSKGU-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13(2)8-18(25)24-10-16-17(11-24)28(26,27)12-14-9-21-20(23-19(14)16)22-15-6-4-3-5-7-15/h3-7,9,13,16-17H,8,10-12H2,1-2H3,(H,21,22,23)/t16-,17-/m0/s1.
What are the key properties of 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one?
1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one has a molecular weight of 400.50 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-12-anilino-7,7-dioxo-7λ6-thia-4,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 125224955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).