(3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide

C20H26N3O4S+ — CID 7396801

IUPAC(3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1CSC2(CCN(C(=O)C3CC3)CC2)[NH2+]1
InChIInChI=1S/C20H25N3O4S/c24-18(21-10-13-1-4-16-17(9-13)27-12-26-16)15-11-28-20(22-15)5-7-23(8-6-20)19(25)14-2-3-14/h1,4,9,14-15,22H,2-3,5-8,10-12H2,(H,21,24)/p+1/t15-/m0/s1
InChIKeyLUAFJGRNGWAFOQ-HNNXBMFYSA-O
MW404.51 g/mol
LogP0.44
Rot. Bonds4

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide (PubChem CID 7396801) has the molecular formula C20H26N3O4S+ and a molecular weight of 404.51 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
PubChem CID7396801
Molecular FormulaC20H26N3O4S+
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1CSC2(CCN(C(=O)C3CC3)CC2)[NH2+]1
InChIInChI=1S/C20H25N3O4S/c24-18(21-10-13-1-4-16-17(9-13)27-12-26-16)15-11-28-20(22-15)5-7-23(8-6-20)19(25)14-2-3-14/h1,4,9,14-15,22H,2-3,5-8,10-12H2,(H,21,24)/p+1/t15-/m0/s1
InChIKeyLUAFJGRNGWAFOQ-HNNXBMFYSA-O
XLogP0.44
TPSA84.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 7396804
N-(1,3-benzodioxol-5-ylmethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132202
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109133289
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetamide
CID 73139103
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 42842561
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 42774162
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 3932337
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081856

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide (CID 7396801) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CSC2(CCN(C(=O)C3CC3)CC2)[NH2+]1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
The InChIKey is LUAFJGRNGWAFOQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H25N3O4S/c24-18(21-10-13-1-4-16-17(9-13)27-12-26-16)15-11-28-20(22-15)5-7-23(8-6-20)19(25)14-2-3-14/h1,4,9,14-15,22H,2-3,5-8,10-12H2,(H,21,24)/p+1/t15-/m0/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide?
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 7396801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).