[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone

C27H28N2O4S — CID 4024837

IUPAC[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
SMILESCOc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)c2ccc4ccccc4c2)CC3)c1
InChIInChI=1S/C27H28N2O4S/c1-32-23-16-22(17-24(18-23)33-2)26(31)29-13-14-34-27(29)9-11-28(12-10-27)25(30)21-8-7-19-5-3-4-6-20(19)15-21/h3-8,15-18H,9-14H2,1-2H3
InChIKeyPOBJWTOUDGBEMB-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.68
Rot. Bonds4

About [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone

[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone (PubChem CID 4024837) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
PubChem CID4024837
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
SMILESCOc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)c2ccc4ccccc4c2)CC3)c1
InChIInChI=1S/C27H28N2O4S/c1-32-23-16-22(17-24(18-23)33-2)26(31)29-13-14-34-27(29)9-11-28(12-10-27)25(30)21-8-7-19-5-3-4-6-20(19)15-21/h3-8,15-18H,9-14H2,1-2H3
InChIKeyPOBJWTOUDGBEMB-UHFFFAOYSA-N
XLogP4.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3529522
1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4527447
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 4619002
(3-methoxyphenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4004562
(4-tert-butylphenyl)-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 4545050
1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone
CID 3568623
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 3281461
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 4675275
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
CID 3450086
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052
cyclopropyl-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3986308

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone (CID 4024837) is [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone is COc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)c2ccc4ccccc4c2)CC3)c1.
What is the InChIKey of [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone?
The InChIKey is POBJWTOUDGBEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-32-23-16-22(17-24(18-23)33-2)26(31)29-13-14-34-27(29)9-11-28(12-10-27)25(30)21-8-7-19-5-3-4-6-20(19)15-21/h3-8,15-18H,9-14H2,1-2H3.
What are the key properties of [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone?
[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone has a molecular weight of 476.60 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 4024837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).