N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid

C22H31N5O3S — CID 157242844

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid
SMILESCCN1CCN(c2ccc3c(C(=O)N[C@@H]4CN5CCC4CC5)nsc3c2)CC1.O=CO
InChIInChI=1S/C21H29N5OS.CH2O2/c1-2-24-9-11-26(12-10-24)16-3-4-17-19(13-16)28-23-20(17)21(27)22-18-14-25-7-5-15(18)6-8-25;2-1-3/h3-4,13,15,18H,2,5-12,14H2,1H3,(H,22,27);1H,(H,2,3)/t18-;/m1./s1
InChIKeyAVKHZBQPTUJCKZ-GMUIIQOCSA-N
MW445.59 g/mol
LogP1.96
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid (PubChem CID 157242844) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid
PubChem CID157242844
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid
SMILESCCN1CCN(c2ccc3c(C(=O)N[C@@H]4CN5CCC4CC5)nsc3c2)CC1.O=CO
InChIInChI=1S/C21H29N5OS.CH2O2/c1-2-24-9-11-26(12-10-24)16-3-4-17-19(13-16)28-23-20(17)21(27)22-18-14-25-7-5-15(18)6-8-25;2-1-3/h3-4,13,15,18H,2,5-12,14H2,1H3,(H,22,27);1H,(H,2,3)/t18-;/m1./s1
InChIKeyAVKHZBQPTUJCKZ-GMUIIQOCSA-N
XLogP1.96
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid (CID 157242844) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid is CCN1CCN(c2ccc3c(C(=O)N[C@@H]4CN5CCC4CC5)nsc3c2)CC1.O=CO.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid?
The InChIKey is AVKHZBQPTUJCKZ-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H29N5OS.CH2O2/c1-2-24-9-11-26(12-10-24)16-3-4-17-19(13-16)28-23-20(17)21(27)22-18-14-25-7-5-15(18)6-8-25;2-1-3/h3-4,13,15,18H,2,5-12,14H2,1H3,(H,22,27);1H,(H,2,3)/t18-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid has a molecular weight of 445.59 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-ethylpiperazin-1-yl)-1,2-benzothiazole-3-carboxamide;formic acid is sourced from PubChem (CID 157242844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).