6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C20H26N4O2S — CID 97191737

IUPAC6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCC(C)[C@H](Nc1nn2cc(C(C)(C)C)nc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N4O2S/c1-12(2)17(13-6-7-14-15(10-13)26-9-8-25-14)22-18-23-24-11-16(20(3,4)5)21-19(24)27-18/h6-7,10-12,17H,8-9H2,1-5H3,(H,22,23)/t17-/m0/s1
InChIKeyNBSOSZYBYBASNZ-KRWDZBQOSA-N
MW386.52 g/mol
LogP4.67
Rot. Bonds4

About 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 97191737) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound Name6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID97191737
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCC(C)[C@H](Nc1nn2cc(C(C)(C)C)nc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N4O2S/c1-12(2)17(13-6-7-14-15(10-13)26-9-8-25-14)22-18-23-24-11-16(20(3,4)5)21-19(24)27-18/h6-7,10-12,17H,8-9H2,1-5H3,(H,22,23)/t17-/m0/s1
InChIKeyNBSOSZYBYBASNZ-KRWDZBQOSA-N
XLogP4.67
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 97191737) is 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is CC(C)[C@H](Nc1nn2cc(C(C)(C)C)nc2s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is NBSOSZYBYBASNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-12(2)17(13-6-7-14-15(10-13)26-9-8-25-14)22-18-23-24-11-16(20(3,4)5)21-19(24)27-18/h6-7,10-12,17H,8-9H2,1-5H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 386.52 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 97191737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).