4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H28N2O2S — CID 131653812

IUPAC4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(CN2CCC3(CC2)OCC(=O)N(CC2CC2)C3C)s1
InChIInChI=1S/C19H28N2O2S/c1-14-3-6-17(24-14)12-20-9-7-19(8-10-20)15(2)21(11-16-4-5-16)18(22)13-23-19/h3,6,15-16H,4-5,7-13H2,1-2H3
InChIKeyDVDJSQHSFZOEJZ-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.05
Rot. Bonds4

About 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131653812) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131653812
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1ccc(CN2CCC3(CC2)OCC(=O)N(CC2CC2)C3C)s1
InChIInChI=1S/C19H28N2O2S/c1-14-3-6-17(24-14)12-20-9-7-19(8-10-20)15(2)21(11-16-4-5-16)18(22)13-23-19/h3,6,15-16H,4-5,7-13H2,1-2H3
InChIKeyDVDJSQHSFZOEJZ-UHFFFAOYSA-N
XLogP3.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopropylmethyl)-5-methyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131640449
(5R)-4-(cyclopropylmethyl)-9-(furan-2-ylmethyl)-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471586
4-(cyclopropylmethyl)-N,N,5-trimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 131658398
(4aR,7aR)-4-(cyclopropylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155824593
4-(cyclopropylmethyl)-5-methyl-9-(5-methylthiadiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131679899
1-(cyclopropylmethyl)-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155845145
4-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine
CID 71220628
3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 65062242
(5S)-5-methyl-4-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384793
4-ethyl-1-[(5-methylthiophen-2-yl)methyl]piperidine
CID 70894300
(5S)-9-(furan-3-ylmethyl)-5-methyl-4-prop-2-enyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384765
3-(cyclopropylmethoxy)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131645179

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 131653812) is 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1ccc(CN2CCC3(CC2)OCC(=O)N(CC2CC2)C3C)s1.
What is the InChIKey of 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DVDJSQHSFZOEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14-3-6-17(24-14)12-20-9-7-19(8-10-20)15(2)21(11-16-4-5-16)18(22)13-23-19/h3,6,15-16H,4-5,7-13H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-5-methyl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131653812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).