(5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

C19H23N3OS — CID 97471899

IUPAC(5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCCN1CC[C@]2(CN(Cc3nccs3)C[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C19H23N3OS/c1-2-22-10-8-19(18(22)23)14-21(13-17-20-9-11-24-17)12-16(19)15-6-4-3-5-7-15/h3-7,9,11,16H,2,8,10,12-14H2,1H3/t16-,19+/m0/s1
InChIKeyMIMSUVCWRWOXRU-QFBILLFUSA-N
MW341.48 g/mol
LogP2.98
Rot. Bonds4

About (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471899) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471899
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name(5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESCCN1CC[C@]2(CN(Cc3nccs3)C[C@H]2c2ccccc2)C1=O
InChIInChI=1S/C19H23N3OS/c1-2-22-10-8-19(18(22)23)14-21(13-17-20-9-11-24-17)12-16(19)15-6-4-3-5-7-15/h3-7,9,11,16H,2,8,10,12-14H2,1H3/t16-,19+/m0/s1
InChIKeyMIMSUVCWRWOXRU-QFBILLFUSA-N
XLogP2.98
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97471899) is (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is CCN1CC[C@]2(CN(Cc3nccs3)C[C@H]2c2ccccc2)C1=O.
What is the InChIKey of (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is MIMSUVCWRWOXRU-QFBILLFUSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-2-22-10-8-19(18(22)23)14-21(13-17-20-9-11-24-17)12-16(19)15-6-4-3-5-7-15/h3-7,9,11,16H,2,8,10,12-14H2,1H3/t16-,19+/m0/s1.
What are the key properties of (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 341.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-ethyl-9-phenyl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).