(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H32N4OS — CID 163315999

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nnc(N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)s1
InChIInChI=1S/C21H32N4OS/c1-14-22-23-21(27-14)24-12-16-11-17(13-24)19(10-15-6-3-2-4-7-15)25-18(16)8-5-9-20(25)26/h15-19H,2-13H2,1H3/t16-,17+,18+,19+/m1/s1
InChIKeyTVQWUVPWMWBITO-XWSJACJDSA-N
MW388.58 g/mol
LogP4.02
Rot. Bonds3

About (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163315999) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163315999
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nnc(N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)s1
InChIInChI=1S/C21H32N4OS/c1-14-22-23-21(27-14)24-12-16-11-17(13-24)19(10-15-6-3-2-4-7-15)25-18(16)8-5-9-20(25)26/h15-19H,2-13H2,1H3/t16-,17+,18+,19+/m1/s1
InChIKeyTVQWUVPWMWBITO-XWSJACJDSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163315999) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1nnc(N2C[C@H]3C[C@@H](C2)[C@H](CC2CCCCC2)N2C(=O)CCC[C@@H]32)s1.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is TVQWUVPWMWBITO-XWSJACJDSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-14-22-23-21(27-14)24-12-16-11-17(13-24)19(10-15-6-3-2-4-7-15)25-18(16)8-5-9-20(25)26/h15-19H,2-13H2,1H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 388.58 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(5-methyl-1,3,4-thiadiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163315999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).