5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

C30H32N4O4S — CID 71655259

IUPAC5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc([C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(C)[C@@H]5C7)s2)cc1
InChIInChI=1S/C30H32N4O4S/c1-34-14-13-29-23-17-5-10-21(36-3)24(23)38-26(29)30(37-4)12-11-28(29,22(34)15-17)16-20(30)25-32-33-27(39-25)31-18-6-8-19(35-2)9-7-18/h5-12,20,22,26H,13-16H2,1-4H3,(H,31,33)/t20-,22-,26-,28-,29+,30-/m1/s1
InChIKeyIXJVKUGVSMFLFF-QRNDFGAASA-N
MW544.68 g/mol
LogP4.69
Rot. Bonds6

About 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine

5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 71655259) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID71655259
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCOc1ccc(Nc2nnc([C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(C)[C@@H]5C7)s2)cc1
InChIInChI=1S/C30H32N4O4S/c1-34-14-13-29-23-17-5-10-21(36-3)24(23)38-26(29)30(37-4)12-11-28(29,22(34)15-17)16-20(30)25-32-33-27(39-25)31-18-6-8-19(35-2)9-7-18/h5-12,20,22,26H,13-16H2,1-4H3,(H,31,33)/t20-,22-,26-,28-,29+,30-/m1/s1
InChIKeyIXJVKUGVSMFLFF-QRNDFGAASA-N
XLogP4.69
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 71655259) is 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is COc1ccc(Nc2nnc([C@H]3C[C@@]45C=C[C@]3(OC)[C@@H]3Oc6c(OC)ccc7c6[C@@]34CCN(C)[C@@H]5C7)s2)cc1.
What is the InChIKey of 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is IXJVKUGVSMFLFF-QRNDFGAASA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-34-14-13-29-23-17-5-10-21(36-3)24(23)38-26(29)30(37-4)12-11-28(29,22(34)15-17)16-20(30)25-32-33-27(39-25)31-18-6-8-19(35-2)9-7-18/h5-12,20,22,26H,13-16H2,1-4H3,(H,31,33)/t20-,22-,26-,28-,29+,30-/m1/s1.
What are the key properties of 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 544.68 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71655259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).