(1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H22N4OS — CID 175644168

IUPAC(1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nnc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4ccccc4)cc(=O)n2C3)s1
InChIInChI=1S/C21H22N4OS/c1-14-22-23-20(27-14)13-24-10-15-7-18(12-24)19-8-17(9-21(26)25(19)11-15)16-5-3-2-4-6-16/h2-6,8-9,15,18H,7,10-13H2,1H3/t15-,18+/m0/s1
InChIKeyQTLGKEQBGSYVJC-MAUKXSAKSA-N
MW378.50 g/mol
LogP3.29
Rot. Bonds3

About (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175644168) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175644168
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nnc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4ccccc4)cc(=O)n2C3)s1
InChIInChI=1S/C21H22N4OS/c1-14-22-23-20(27-14)13-24-10-15-7-18(12-24)19-8-17(9-21(26)25(19)11-15)16-5-3-2-4-6-16/h2-6,8-9,15,18H,7,10-13H2,1H3/t15-,18+/m0/s1
InChIKeyQTLGKEQBGSYVJC-MAUKXSAKSA-N
XLogP3.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-4-phenyl-11-(3,3,3-trifluoropropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641838
(1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642831
(1R,9S)-11-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644081
methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
CID 175645867
(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662574
3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 175643113
(1R,9S)-11-(3-methylbutyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645158
11-benzyl-4-(hydroxymethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 59200877
(1R,9S)-4-pyridin-3-yl-11-(2-pyridin-3-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643360
2-methyl-7-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 171153072
N-ethyl-3-[(1R,9S)-11-(2-methylpropyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzamide
CID 175642993
(1R,9S)-11-(2-imidazol-1-ylethyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645672

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175644168) is (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nnc(CN2C[C@@H]3C[C@H](C2)c2cc(-c4ccccc4)cc(=O)n2C3)s1.
What is the InChIKey of (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is QTLGKEQBGSYVJC-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-22-23-20(27-14)13-24-10-15-7-18(12-24)19-8-17(9-21(26)25(19)11-15)16-5-3-2-4-6-16/h2-6,8-9,15,18H,7,10-13H2,1H3/t15-,18+/m0/s1.
What are the key properties of (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 378.50 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175644168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).