9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H20N4O3S — CID 131696947

IUPAC9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1csc(C(=O)N2CCC3(CC2)CN(c2cncnc2)C(=O)CO3)c1
InChIInChI=1S/C18H20N4O3S/c1-13-6-15(26-10-13)17(24)21-4-2-18(3-5-21)11-22(16(23)9-25-18)14-7-19-12-20-8-14/h6-8,10,12H,2-5,9,11H2,1H3
InChIKeyNUYUTEAYYDYTOL-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.88
Rot. Bonds2

About 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131696947) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131696947
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1csc(C(=O)N2CCC3(CC2)CN(c2cncnc2)C(=O)CO3)c1
InChIInChI=1S/C18H20N4O3S/c1-13-6-15(26-10-13)17(24)21-4-2-18(3-5-21)11-22(16(23)9-25-18)14-7-19-12-20-8-14/h6-8,10,12H,2-5,9,11H2,1H3
InChIKeyNUYUTEAYYDYTOL-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(5-methyl-1,2-oxazole-4-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451098
8-(4-methylthiophene-2-carbonyl)-4-phenyl-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999528
9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131696796
9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97396626
4-(4-fluorophenyl)-9-(5-methylpyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999182
9-(pyrazine-2-carbonyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451112
[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
CID 131691635
4-(3-fluorophenyl)-9-(4-methylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985951
4-(1-methylpyrazol-4-yl)-9-(pyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451125
1'-(4-methylthiophene-2-carbonyl)-N-propan-2-ylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-carboxamide
CID 131691395
[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 110114466
[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
CID 110124950

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 131696947) is 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1csc(C(=O)N2CCC3(CC2)CN(c2cncnc2)C(=O)CO3)c1.
What is the InChIKey of 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NUYUTEAYYDYTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-13-6-15(26-10-13)17(24)21-4-2-18(3-5-21)11-22(16(23)9-25-18)14-7-19-12-20-8-14/h6-8,10,12H,2-5,9,11H2,1H3.
What are the key properties of 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.45 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131696947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).