8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one

C18H26N2OS — CID 131646426

IUPAC8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
SMILESC=CCN1C(=O)CCCC12CCCN(Cc1ccc(C)s1)C2
InChIInChI=1S/C18H26N2OS/c1-3-11-20-17(21)6-4-9-18(20)10-5-12-19(14-18)13-16-8-7-15(2)22-16/h3,7-8H,1,4-6,9-14H2,2H3
InChIKeyCTCPGFUMYYGCHC-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.59
Rot. Bonds4

About 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one

8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one (PubChem CID 131646426) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
PubChem CID131646426
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
SMILESC=CCN1C(=O)CCCC12CCCN(Cc1ccc(C)s1)C2
InChIInChI=1S/C18H26N2OS/c1-3-11-20-17(21)6-4-9-18(20)10-5-12-19(14-18)13-16-8-7-15(2)22-16/h3,7-8H,1,4-6,9-14H2,2H3
InChIKeyCTCPGFUMYYGCHC-UHFFFAOYSA-N
XLogP3.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[4.5]decan-2-one
CID 97493760
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
(3R,5R)-9-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 98813564
1-prop-2-enyl-8-thiophen-2-ylsulfonyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131652177
8-[4-(dimethylamino)benzoyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 134070533
(6S)-8-(5-methylpyrazine-2-carbonyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 97398639
(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97495057
8-(2-fluorophenyl)sulfonyl-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 134070540
9-[(4-fluorophenyl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.6]undecan-2-one
CID 134076658
(6R)-8-[2-(4-methoxyphenyl)acetyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 97398658
(6S)-8-(3-phenylpropanoyl)-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one
CID 97495559
1-methylsulfonyl-8-[(5-methylthiophen-2-yl)methyl]-1,8-diazaspiro[4.5]decane
CID 97372630

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one (CID 131646426) is 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one is C=CCN1C(=O)CCCC12CCCN(Cc1ccc(C)s1)C2.
What is the InChIKey of 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one?
The InChIKey is CTCPGFUMYYGCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-3-11-20-17(21)6-4-9-18(20)10-5-12-19(14-18)13-16-8-7-15(2)22-16/h3,7-8H,1,4-6,9-14H2,2H3.
What are the key properties of 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one?
8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one has a molecular weight of 318.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylthiophen-2-yl)methyl]-1-prop-2-enyl-1,8-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 131646426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).