(4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

C25H23ClN2O2S — CID 3930826

IUPAC(4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O2S/c26-20-10-8-19(9-11-20)23(29)28-16-17-31-25(28)12-14-27(15-13-25)24(30)22-7-3-5-18-4-1-2-6-21(18)22/h1-11H,12-17H2
InChIKeyMHKANJXTULVRNR-UHFFFAOYSA-N
MW450.99 g/mol
LogP5.31
Rot. Bonds2

About (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

(4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (PubChem CID 3930826) has the molecular formula C25H23ClN2O2S and a molecular weight of 450.99 g/mol. Its IUPAC name is (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
PubChem CID3930826
Molecular FormulaC25H23ClN2O2S
Molecular Weight450.99 g/mol
Exact Mass450.12
IUPAC Name(4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O2S/c26-20-10-8-19(9-11-20)23(29)28-16-17-31-25(28)12-14-27(15-13-25)24(30)22-7-3-5-18-4-1-2-6-21(18)22/h1-11H,12-17H2
InChIKeyMHKANJXTULVRNR-UHFFFAOYSA-N
XLogP5.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4004562
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
(4-chlorophenyl)-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4312387
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3985831
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-thiophen-2-ylethanone
CID 4015553
4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3356898
[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
CID 42773822
(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3452448
(2,4-dichlorophenyl)-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 5218156

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (CID 3930826) is (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is O=C(c1cccc2ccccc12)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The InChIKey is MHKANJXTULVRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2S/c26-20-10-8-19(9-11-20)23(29)28-16-17-31-25(28)12-14-27(15-13-25)24(30)22-7-3-5-18-4-1-2-6-21(18)22/h1-11H,12-17H2.
What are the key properties of (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
(4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone has a molecular weight of 450.99 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[8-(naphthalene-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 3930826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).