N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide

C19H22N4O2S — CID 69431817

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1snc2cc(NC(=O)C3CC3)ccc12
InChIInChI=1S/C19H22N4O2S/c24-18(12-1-2-12)20-13-3-4-14-15(9-13)22-26-17(14)19(25)21-16-10-23-7-5-11(16)6-8-23/h3-4,9,11-12,16H,1-2,5-8,10H2,(H,20,24)(H,21,25)/t16-/m1/s1
InChIKeyFQNDNOKUJRLJNI-MRXNPFEDSA-N
MW370.48 g/mol
LogP2.47
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide (PubChem CID 69431817) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide
PubChem CID69431817
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1snc2cc(NC(=O)C3CC3)ccc12
InChIInChI=1S/C19H22N4O2S/c24-18(12-1-2-12)20-13-3-4-14-15(9-13)22-26-17(14)19(25)21-16-10-23-7-5-11(16)6-8-23/h3-4,9,11-12,16H,1-2,5-8,10H2,(H,20,24)(H,21,25)/t16-/m1/s1
InChIKeyFQNDNOKUJRLJNI-MRXNPFEDSA-N
XLogP2.47
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(methanesulfonamido)-2,1-benzothiazole-3-carboxamide
CID 69425971
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide
CID 69430716
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide
CID 11510364
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 91948603
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(trifluoromethoxy)-1,2-benzothiazole-3-carboxamide
CID 11595855
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-phenyl-1,2-benzothiazole-3-carboxamide;formic acid
CID 157486083
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[4-[[4-(cyclopropanecarbonylamino)benzoyl]amino]phenyl]furan-2-carboxamide
CID 11518929
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[methyl(propyl)carbamothioyl]amino]-1,2-benzothiazole-3-carboxamide
CID 87317320
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromo-1,2-benzothiazole-3-carboxamide
CID 69225502
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4012468
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,2-benzothiazole-3-carboxamide
CID 58852167

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide (CID 69431817) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1snc2cc(NC(=O)C3CC3)ccc12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide?
The InChIKey is FQNDNOKUJRLJNI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N4O2S/c24-18(12-1-2-12)20-13-3-4-14-15(9-13)22-26-17(14)19(25)21-16-10-23-7-5-11(16)6-8-23/h3-4,9,11-12,16H,1-2,5-8,10H2,(H,20,24)(H,21,25)/t16-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide has a molecular weight of 370.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(cyclopropanecarbonylamino)-2,1-benzothiazole-3-carboxamide is sourced from PubChem (CID 69431817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).