2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide

C19H26N4O2S — CID 164875171

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)OCCNC(=O)c1ccc2nc(N3C4CCC3CNC4)sc2c1
InChIInChI=1S/C19H26N4O2S/c1-12(2)25-8-7-21-18(24)13-3-6-16-17(9-13)26-19(22-16)23-14-4-5-15(23)11-20-10-14/h3,6,9,12,14-15,20H,4-5,7-8,10-11H2,1-2H3,(H,21,24)
InChIKeyNNRHTERDAZLDNQ-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.39
Rot. Bonds6

About 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide

2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 164875171) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID164875171
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide
SMILESCC(C)OCCNC(=O)c1ccc2nc(N3C4CCC3CNC4)sc2c1
InChIInChI=1S/C19H26N4O2S/c1-12(2)25-8-7-21-18(24)13-3-6-16-17(9-13)26-19(22-16)23-14-4-5-15(23)11-20-10-14/h3,6,9,12,14-15,20H,4-5,7-8,10-11H2,1-2H3,(H,21,24)
InChIKeyNNRHTERDAZLDNQ-UHFFFAOYSA-N
XLogP2.39
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide (CID 164875171) is 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide is CC(C)OCCNC(=O)c1ccc2nc(N3C4CCC3CNC4)sc2c1.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is NNRHTERDAZLDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-12(2)25-8-7-21-18(24)13-3-6-16-17(9-13)26-19(22-16)23-14-4-5-15(23)11-20-10-14/h3,6,9,12,14-15,20H,4-5,7-8,10-11H2,1-2H3,(H,21,24).
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide?
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164875171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).