(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide

C20H25N3O4S — CID 7396804

IUPAC(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1CSC2(CCN(C(=O)C3CC3)CC2)N1
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)/t15-/m1/s1
InChIKeyLUAFJGRNGWAFOQ-OAHLLOKOSA-N
MW403.50 g/mol
LogP1.47
Rot. Bonds4

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

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 7396804) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID7396804
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1CSC2(CCN(C(=O)C3CC3)CC2)N1
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)/t15-/m1/s1
InChIKeyLUAFJGRNGWAFOQ-OAHLLOKOSA-N
XLogP1.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 42774162
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)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 4204217
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 42774164
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 3356904
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
CID 7396801
N-(1,3-benzodioxol-5-ylmethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132202
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(cyclopropanecarbonyl)-3-ethylpiperidin-4-yl]acetamide
CID 73139103
N-(1,3-benzodioxol-5-ylmethyl)-6-oxodiazinane-3-carboxamide
CID 78211627
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109133289

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 7396804) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@H]1CSC2(CCN(C(=O)C3CC3)CC2)N1.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is LUAFJGRNGWAFOQ-OAHLLOKOSA-N. 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)/t15-/m1/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 7396804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).