(2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

C18H21FN4O2S — CID 135097477

IUPAC(2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESNc1ncc(C(=O)N2C[C@H]3COC[C@@H]2CN(Cc2ccc(F)cc2)C3)s1
InChIInChI=1S/C18H21FN4O2S/c19-14-3-1-12(2-4-14)6-22-7-13-8-23(15(9-22)11-25-10-13)17(24)16-5-21-18(20)26-16/h1-5,13,15H,6-11H2,(H2,20,21)/t13-,15-/m0/s1
InChIKeyMGIRZPQJRVNSCC-ZFWWWQNUSA-N
MW376.46 g/mol
LogP1.84
Rot. Bonds3

About (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

(2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (PubChem CID 135097477) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
PubChem CID135097477
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name(2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESNc1ncc(C(=O)N2C[C@H]3COC[C@@H]2CN(Cc2ccc(F)cc2)C3)s1
InChIInChI=1S/C18H21FN4O2S/c19-14-3-1-12(2-4-14)6-22-7-13-8-23(15(9-22)11-25-10-13)17(24)16-5-21-18(20)26-16/h1-5,13,15H,6-11H2,(H2,20,21)/t13-,15-/m0/s1
InChIKeyMGIRZPQJRVNSCC-ZFWWWQNUSA-N
XLogP1.84
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The IUPAC name of (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (CID 135097477) is (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.
What is the SMILES notation for (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The canonical SMILES for (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is Nc1ncc(C(=O)N2C[C@H]3COC[C@@H]2CN(Cc2ccc(F)cc2)C3)s1.
What is the InChIKey of (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The InChIKey is MGIRZPQJRVNSCC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c19-14-3-1-12(2-4-14)6-22-7-13-8-23(15(9-22)11-25-10-13)17(24)16-5-21-18(20)26-16/h1-5,13,15H,6-11H2,(H2,20,21)/t13-,15-/m0/s1.
What are the key properties of (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
(2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone has a molecular weight of 376.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is sourced from PubChem (CID 135097477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).