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

C18H21N3OS — CID 10019361

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(C3CC3)ccc12
InChIInChI=1S/C18H21N3OS/c22-18(19-15-10-21-7-5-12(15)6-8-21)17-14-4-3-13(11-1-2-11)9-16(14)23-20-17/h3-4,9,11-12,15H,1-2,5-8,10H2,(H,19,22)/t15-/m1/s1
InChIKeyZQTZCOUXGSORFU-OAHLLOKOSA-N
MW327.45 g/mol
LogP3.00
Rot. Bonds3

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide (PubChem CID 10019361) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide
PubChem CID10019361
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(C3CC3)ccc12
InChIInChI=1S/C18H21N3OS/c22-18(19-15-10-21-7-5-12(15)6-8-21)17-14-4-3-13(11-1-2-11)9-16(14)23-20-17/h3-4,9,11-12,15H,1-2,5-8,10H2,(H,19,22)/t15-/m1/s1
InChIKeyZQTZCOUXGSORFU-OAHLLOKOSA-N
XLogP3.00
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide (CID 10019361) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1nsc2cc(C3CC3)ccc12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide?
The InChIKey is ZQTZCOUXGSORFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-18(19-15-10-21-7-5-12(15)6-8-21)17-14-4-3-13(11-1-2-11)9-16(14)23-20-17/h3-4,9,11-12,15H,1-2,5-8,10H2,(H,19,22)/t15-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide has a molecular weight of 327.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyclopropyl-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 10019361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).