(1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C19H21N7OS — CID 138590099

IUPAC(1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCc1nnc(-c2ccc3nnc(NC(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3c2)s1
InChIInChI=1S/C19H21N7OS/c1-10-22-25-18(28-10)11-2-5-16-12(6-11)7-17(24-23-16)21-19(27)26-14-3-4-15(26)9-13(20)8-14/h2,5-7,13-15H,3-4,8-9,20H2,1H3,(H,21,24,27)/t13?,14-,15+
InChIKeySPWBMJVREHNIOR-GOOCMWNKSA-N
MW395.49 g/mol
LogP2.94
Rot. Bonds2

About (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

(1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 138590099) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID138590099
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name(1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCc1nnc(-c2ccc3nnc(NC(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3c2)s1
InChIInChI=1S/C19H21N7OS/c1-10-22-25-18(28-10)11-2-5-16-12(6-11)7-17(24-23-16)21-19(27)26-14-3-4-15(26)9-13(20)8-14/h2,5-7,13-15H,3-4,8-9,20H2,1H3,(H,21,24,27)/t13?,14-,15+
InChIKeySPWBMJVREHNIOR-GOOCMWNKSA-N
XLogP2.94
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 138590099) is (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is Cc1nnc(-c2ccc3nnc(NC(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3c2)s1.
What is the InChIKey of (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is SPWBMJVREHNIOR-GOOCMWNKSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-10-22-25-18(28-10)11-2-5-16-12(6-11)7-17(24-23-16)21-19(27)26-14-3-4-15(26)9-13(20)8-14/h2,5-7,13-15H,3-4,8-9,20H2,1H3,(H,21,24,27)/t13?,14-,15+.
What are the key properties of (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-amino-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)cinnolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 138590099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).