(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

C23H25ClN2O4S — CID 3529522

IUPAC(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H25ClN2O4S/c1-29-19-13-17(14-20(15-19)30-2)21(27)25-8-6-23(7-9-25)26(10-11-31-23)22(28)16-4-3-5-18(24)12-16/h3-5,12-15H,6-11H2,1-2H3
InChIKeyMLPVMJJAIVVMJC-UHFFFAOYSA-N
MW460.98 g/mol
LogP4.18
Rot. Bonds4

About (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (PubChem CID 3529522) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
PubChem CID3529522
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H25ClN2O4S/c1-29-19-13-17(14-20(15-19)30-2)21(27)25-8-6-23(7-9-25)26(10-11-31-23)22(28)16-4-3-5-18(24)12-16/h3-5,12-15H,6-11H2,1-2H3
InChIKeyMLPVMJJAIVVMJC-UHFFFAOYSA-N
XLogP4.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
CID 4024837
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774035
(4-tert-butylphenyl)-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 4545050
1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4527447
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652
[8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone
CID 42773603
N-tert-butyl-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774105
cyclopropyl-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3986308
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-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-cyclobutylmethanone
CID 4663554
1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone
CID 3568623

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (CID 3529522) is (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is COc1cc(OC)cc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The InChIKey is MLPVMJJAIVVMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-29-19-13-17(14-20(15-19)30-2)21(27)25-8-6-23(7-9-25)26(10-11-31-23)22(28)16-4-3-5-18(24)12-16/h3-5,12-15H,6-11H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone has a molecular weight of 460.98 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 3529522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).