(5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C20H22N4O3S — CID 97491073

IUPAC(5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCc1ccsc1C(=O)N1CCC[C@]2(CC(C(=O)NCc3ccncc3)=NO2)C1
InChIInChI=1S/C20H22N4O3S/c1-14-5-10-28-17(14)19(26)24-9-2-6-20(13-24)11-16(23-27-20)18(25)22-12-15-3-7-21-8-4-15/h3-5,7-8,10H,2,6,9,11-13H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyBXJKHAUPSHEBRT-FQEVSTJZSA-N
MW398.49 g/mol
LogP2.52
Rot. Bonds4

About (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

(5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 97491073) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID97491073
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCc1ccsc1C(=O)N1CCC[C@]2(CC(C(=O)NCc3ccncc3)=NO2)C1
InChIInChI=1S/C20H22N4O3S/c1-14-5-10-28-17(14)19(26)24-9-2-6-20(13-24)11-16(23-27-20)18(25)22-12-15-3-7-21-8-4-15/h3-5,7-8,10H,2,6,9,11-13H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyBXJKHAUPSHEBRT-FQEVSTJZSA-N
XLogP2.52
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-N-[(4-methylphenyl)methyl]-9-(3-methylthiophene-2-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97491136
(5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97396100
(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97491083
9-(1H-pyrazole-5-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131687031
(5R)-7-(3-methylthiophene-2-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491420
(5R)-9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 97491056
N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155842427
9-(3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134079578
9-N-(4-methylphenyl)-3-N-[(4-methylphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide
CID 134074033
9-N-phenyl-3-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3,9-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155838823
9-[2-(4-fluorophenyl)acetyl]-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155838652
9-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075188

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 97491073) is (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is Cc1ccsc1C(=O)N1CCC[C@]2(CC(C(=O)NCc3ccncc3)=NO2)C1.
What is the InChIKey of (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is BXJKHAUPSHEBRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14-5-10-28-17(14)19(26)24-9-2-6-20(13-24)11-16(23-27-20)18(25)22-12-15-3-7-21-8-4-15/h3-5,7-8,10H,2,6,9,11-13H2,1H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?
(5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(3-methylthiophene-2-carbonyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 97491073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).