(5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium

C18H25ClN3O2S+ — CID 9172066

IUPAC(5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)NC2(CCC(C)CC2)C1=O
InChIInChI=1S/C18H24ClN3O2S/c1-3-10-21(11-14-4-5-15(19)25-14)12-22-16(23)18(20-17(22)24)8-6-13(2)7-9-18/h3-5,13H,1,6-12H2,2H3,(H,20,24)/p+1
InChIKeyCWQLWILSVJPUMF-UHFFFAOYSA-O
MW382.94 g/mol
LogP2.43
Rot. Bonds6

About (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium

(5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium (PubChem CID 9172066) has the molecular formula C18H25ClN3O2S+ and a molecular weight of 382.94 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium
PubChem CID9172066
Molecular FormulaC18H25ClN3O2S+
Molecular Weight382.94 g/mol
Exact Mass382.14
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)NC2(CCC(C)CC2)C1=O
InChIInChI=1S/C18H24ClN3O2S/c1-3-10-21(11-14-4-5-15(19)25-14)12-22-16(23)18(20-17(22)24)8-6-13(2)7-9-18/h3-5,13H,1,6-12H2,2H3,(H,20,24)/p+1
InChIKeyCWQLWILSVJPUMF-UHFFFAOYSA-O
XLogP2.43
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-chlorothiophen-2-yl)methyl-methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]azanium
CID 9171796
(5-chlorothiophen-2-yl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-prop-2-enylazanium
CID 9172087
(5-chlorothiophen-2-yl)methyl-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-prop-2-enylazanium
CID 9172092
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2710885
(5-chlorothiophen-2-yl)methyl-methyl-[2-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]azanium
CID 8787084
3-(3-bromo-2-methylpropyl)-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 64995610
3-ethyl-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 60642768
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetaldehyde
CID 62025356
3-[[1-(bromomethyl)cyclopropyl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 65008305
3-[2-(bromomethyl)-3-methylbutyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 65011638
(6R,10R)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31818101
cyclopropyl-[(4-fluorophenyl)methyl]-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]azanium
CID 9285702

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium (CID 9172066) is (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium is C=CC[NH+](Cc1ccc(Cl)s1)CN1C(=O)NC2(CCC(C)CC2)C1=O.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium?
The InChIKey is CWQLWILSVJPUMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24ClN3O2S/c1-3-10-21(11-14-4-5-15(19)25-14)12-22-16(23)18(20-17(22)24)8-6-13(2)7-9-18/h3-5,13H,1,6-12H2,2H3,(H,20,24)/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium?
(5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium has a molecular weight of 382.94 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-prop-2-enylazanium is sourced from PubChem (CID 9172066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).