(5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one

C19H22N4O2S — CID 97373401

IUPAC(5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccccc2)C[C@@]12CCN(Cc1nccs1)C2
InChIInChI=1S/C19H22N4O2S/c1-15(24)23-12-18(25)22(16-5-3-2-4-6-16)14-19(23)7-9-21(13-19)11-17-20-8-10-26-17/h2-6,8,10H,7,9,11-14H2,1H3/t19-/m0/s1
InChIKeyPLHHVXDHKHKBPC-IBGZPJMESA-N
MW370.48 g/mol
LogP1.98
Rot. Bonds3

About (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one

(5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 97373401) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
PubChem CID97373401
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
SMILESCC(=O)N1CC(=O)N(c2ccccc2)C[C@@]12CCN(Cc1nccs1)C2
InChIInChI=1S/C19H22N4O2S/c1-15(24)23-12-18(25)22(16-5-3-2-4-6-16)14-19(23)7-9-21(13-19)11-17-20-8-10-26-17/h2-6,8,10H,7,9,11-14H2,1H3/t19-/m0/s1
InChIKeyPLHHVXDHKHKBPC-IBGZPJMESA-N
XLogP1.98
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-6-acetyl-9-phenyl-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97496089
(5R)-6-acetyl-2-[(5-methylthiophen-2-yl)methyl]-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373405
6-acetyl-2-(furan-3-ylmethyl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743295
6-acetyl-2-benzyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 134073016
(5R)-6-acetyl-9-pyridin-3-yl-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373462
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 131651998
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743303
(5S)-6-acetyl-9-phenyl-2-(thiophene-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373429
6-acetyl-2-(5-fluoropyrimidin-2-yl)-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131656473
(5S)-6-acetyl-2-(cyclopropylmethyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373465
6-acetyl-2-(furan-2-ylmethyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131638656
(5S)-6-acetyl-2-(furan-2-ylmethyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 97496157

Frequently Asked Questions

What is the IUPAC name of (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The IUPAC name of (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one (CID 97373401) is (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one.
What is the SMILES notation for (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The canonical SMILES for (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one is CC(=O)N1CC(=O)N(c2ccccc2)C[C@@]12CCN(Cc1nccs1)C2.
What is the InChIKey of (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
The InChIKey is PLHHVXDHKHKBPC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-15(24)23-12-18(25)22(16-5-3-2-4-6-16)14-19(23)7-9-21(13-19)11-17-20-8-10-26-17/h2-6,8,10H,7,9,11-14H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one?
(5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 370.48 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-acetyl-9-phenyl-2-(1,3-thiazol-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 97373401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).