N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide

C17H17N3O3S — CID 124884132

IUPACN-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide
SMILESO=C1NC(=O)[C@]2(CCC[C@@H]2CNC(=O)c2ccc3sccc3c2)N1
InChIInChI=1S/C17H17N3O3S/c21-14(11-3-4-13-10(8-11)5-7-24-13)18-9-12-2-1-6-17(12)15(22)19-16(23)20-17/h3-5,7-8,12H,1-2,6,9H2,(H,18,21)(H2,19,20,22,23)/t12-,17-/m1/s1
InChIKeyWZHUUIZBASOUPM-SJKOYZFVSA-N
MW343.41 g/mol
LogP2.01
Rot. Bonds3

About N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide

N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide (PubChem CID 124884132) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide
PubChem CID124884132
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide
SMILESO=C1NC(=O)[C@]2(CCC[C@@H]2CNC(=O)c2ccc3sccc3c2)N1
InChIInChI=1S/C17H17N3O3S/c21-14(11-3-4-13-10(8-11)5-7-24-13)18-9-12-2-1-6-17(12)15(22)19-16(23)20-17/h3-5,7-8,12H,1-2,6,9H2,(H,18,21)(H2,19,20,22,23)/t12-,17-/m1/s1
InChIKeyWZHUUIZBASOUPM-SJKOYZFVSA-N
XLogP2.01
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-carboxamide
CID 97074044
N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-7-methyl-2,3-dihydro-1H-indene-4-carboxamide
CID 128555479
4-bromo-N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-1H-indole-2-carboxamide
CID 177251668
N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-4-ethylpyridine-2-carboxamide
CID 124615597
1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea
CID 124615846
N-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-propylindole-3-carboxamide
CID 97099072
tert-butyl N-[[(5R,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566497
tert-butyl N-[[(5S,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566495
1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea
CID 166404601
N-[[(1R)-2,2-difluorocyclopentyl]methyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 164629350
3,5-dichloro-N-[[(5R,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]benzenesulfonamide
CID 97076287
N-(2-piperazin-1-ylethyl)-1-benzothiophene-5-carboxamide
CID 119446532

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide?
The IUPAC name of N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide (CID 124884132) is N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide is O=C1NC(=O)[C@]2(CCC[C@@H]2CNC(=O)c2ccc3sccc3c2)N1.
What is the InChIKey of N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide?
The InChIKey is WZHUUIZBASOUPM-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-14(11-3-4-13-10(8-11)5-7-24-13)18-9-12-2-1-6-17(12)15(22)19-16(23)20-17/h3-5,7-8,12H,1-2,6,9H2,(H,18,21)(H2,19,20,22,23)/t12-,17-/m1/s1.
What are the key properties of N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide?
N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 124884132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).