N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C23H28N4O4S — CID 3793873

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCc1noc(C)c1C(=O)N1CCC2(CC1)CCN(C(=S)Nc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C23H28N4O4S/c1-15-20(16(2)31-25-15)21(28)26-8-5-23(6-9-26)7-10-27(14-23)22(32)24-17-3-4-18-19(13-17)30-12-11-29-18/h3-4,13H,5-12,14H2,1-2H3,(H,24,32)
InChIKeyNFCNDLVOSMFIKU-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.39
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3793873) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3793873
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESCc1noc(C)c1C(=O)N1CCC2(CC1)CCN(C(=S)Nc1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C23H28N4O4S/c1-15-20(16(2)31-25-15)21(28)26-8-5-23(6-9-26)7-10-27(14-23)22(32)24-17-3-4-18-19(13-17)30-12-11-29-18/h3-4,13H,5-12,14H2,1-2H3,(H,24,32)
InChIKeyNFCNDLVOSMFIKU-UHFFFAOYSA-N
XLogP3.39
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 5003347
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 4689946
(5R)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 3235333
1,3-benzodioxol-5-yl-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 36869290
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
(2-benzyl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3234594
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 112759204
14-chloro-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,3'-piperidine]-11-one
CID 133069529
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate
CID 3868868
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646741

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3793873) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(C(=S)Nc1ccc3c(c1)OCCO3)C2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is NFCNDLVOSMFIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-15-20(16(2)31-25-15)21(28)26-8-5-23(6-9-26)7-10-27(14-23)22(32)24-17-3-4-18-19(13-17)30-12-11-29-18/h3-4,13H,5-12,14H2,1-2H3,(H,24,32).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 456.57 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3793873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).