(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

C16H20FN5OS — CID 97394659

IUPAC(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCc1nc(CN2CC[C@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)cs1
InChIInChI=1S/C16H20FN5OS/c1-11-20-14(9-24-11)7-22-3-2-16(10-22)4-13(8-23-16)21-15-18-5-12(17)6-19-15/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,18,19,21)/t13-,16-/m0/s1
InChIKeyDPAQIXHOIHDGST-BBRMVZONSA-N
MW349.44 g/mol
LogP2.23
Rot. Bonds4

About (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97394659) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97394659
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCc1nc(CN2CC[C@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)cs1
InChIInChI=1S/C16H20FN5OS/c1-11-20-14(9-24-11)7-22-3-2-16(10-22)4-13(8-23-16)21-15-18-5-12(17)6-19-15/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,18,19,21)/t13-,16-/m0/s1
InChIKeyDPAQIXHOIHDGST-BBRMVZONSA-N
XLogP2.23
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97394659) is (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is Cc1nc(CN2CC[C@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)cs1.
What is the InChIKey of (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is DPAQIXHOIHDGST-BBRMVZONSA-N. The full InChI is InChI=1S/C16H20FN5OS/c1-11-20-14(9-24-11)7-22-3-2-16(10-22)4-13(8-23-16)21-15-18-5-12(17)6-19-15/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,18,19,21)/t13-,16-/m0/s1.
What are the key properties of (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 349.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97394659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).