(5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C19H21N7OS — CID 138604908

IUPAC(5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4C5CC[C@H]4CC(N)C5)nc3c2)s1
InChIInChI=1S/C19H21N7OS/c1-10-24-25-17(28-10)11-2-3-12-9-21-18(22-16(12)6-11)23-19(27)26-14-4-5-15(26)8-13(20)7-14/h2-3,6,9,13-15H,4-5,7-8,20H2,1H3,(H,21,22,23,27)/t13?,14-,15?/m0/s1
InChIKeyMALFQIFFHCGHQH-SLTAFYQDSA-N
MW395.49 g/mol
LogP2.94
Rot. Bonds2

About (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

(5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 138604908) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID138604908
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name(5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCc1nnc(-c2ccc3cnc(NC(=O)N4C5CC[C@H]4CC(N)C5)nc3c2)s1
InChIInChI=1S/C19H21N7OS/c1-10-24-25-17(28-10)11-2-3-12-9-21-18(22-16(12)6-11)23-19(27)26-14-4-5-15(26)8-13(20)7-14/h2-3,6,9,13-15H,4-5,7-8,20H2,1H3,(H,21,22,23,27)/t13?,14-,15?/m0/s1
InChIKeyMALFQIFFHCGHQH-SLTAFYQDSA-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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 138604908) is (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is Cc1nnc(-c2ccc3cnc(NC(=O)N4C5CC[C@H]4CC(N)C5)nc3c2)s1.
What is the InChIKey of (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is MALFQIFFHCGHQH-SLTAFYQDSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-10-24-25-17(28-10)11-2-3-12-9-21-18(22-16(12)6-11)23-19(27)26-14-4-5-15(26)8-13(20)7-14/h2-3,6,9,13-15H,4-5,7-8,20H2,1H3,(H,21,22,23,27)/t13?,14-,15?/m0/s1.
What are the key properties of (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
(5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-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 (5S)-3-amino-N-[7-(5-methyl-1,3,4-thiadiazol-2-yl)quinazolin-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 138604908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).