[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone

C23H30N4O2S — CID 125461881

IUPAC[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2(CC1)C[C@@H](N1CCN(c3ccccn3)CC1)CCO2
InChIInChI=1S/C23H30N4O2S/c28-22(19-5-16-30-18-19)27-9-6-23(7-10-27)17-20(4-15-29-23)25-11-13-26(14-12-25)21-3-1-2-8-24-21/h1-3,5,8,16,18,20H,4,6-7,9-15,17H2/t20-/m0/s1
InChIKeyYKKWYMJVFXAHJC-FQEVSTJZSA-N
MW426.59 g/mol
LogP3.12
Rot. Bonds3

About [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone

[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone (PubChem CID 125461881) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
PubChem CID125461881
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2(CC1)C[C@@H](N1CCN(c3ccccn3)CC1)CCO2
InChIInChI=1S/C23H30N4O2S/c28-22(19-5-16-30-18-19)27-9-6-23(7-10-27)17-20(4-15-29-23)25-11-13-26(14-12-25)21-3-1-2-8-24-21/h1-3,5,8,16,18,20H,4,6-7,9-15,17H2/t20-/m0/s1
InChIKeyYKKWYMJVFXAHJC-FQEVSTJZSA-N
XLogP3.12
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1H-pyrazol-5-yl-[4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 91924308
(4R)-N-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 125461496
2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462380
(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone
CID 131649578
[(3S)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97419194
(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone
CID 91907726
(6-methyl-3-pyridinyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 164640193
(2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone
CID 131642549
(3-methylphenyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462402
(4-methoxyphenyl)-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462226
(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155855024
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 131650153

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone (CID 125461881) is [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC2(CC1)C[C@@H](N1CCN(c3ccccn3)CC1)CCO2.
What is the InChIKey of [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
The InChIKey is YKKWYMJVFXAHJC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O2S/c28-22(19-5-16-30-18-19)27-9-6-23(7-10-27)17-20(4-15-29-23)25-11-13-26(14-12-25)21-3-1-2-8-24-21/h1-3,5,8,16,18,20H,4,6-7,9-15,17H2/t20-/m0/s1.
What are the key properties of [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone?
[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone has a molecular weight of 426.59 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 125461881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).