N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C21H27Cl2N3O2S — CID 3993236

IUPACN-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(NC1CCCCC1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2N3O2S/c22-17-7-6-15(14-18(17)23)19(27)26-12-13-29-21(26)8-10-25(11-9-21)20(28)24-16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13H2,(H,24,28)
InChIKeyCRYGGKAMTYBMQM-UHFFFAOYSA-N
MW456.44 g/mol
LogP5.02
Rot. Bonds2

About N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3993236) has the molecular formula C21H27Cl2N3O2S and a molecular weight of 456.44 g/mol. Its IUPAC name is N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3993236
Molecular FormulaC21H27Cl2N3O2S
Molecular Weight456.44 g/mol
Exact Mass455.12
IUPAC NameN-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(NC1CCCCC1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2N3O2S/c22-17-7-6-15(14-18(17)23)19(27)26-12-13-29-21(26)8-10-25(11-9-21)20(28)24-16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13H2,(H,24,28)
InChIKeyCRYGGKAMTYBMQM-UHFFFAOYSA-N
XLogP5.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3993236) is N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(NC1CCCCC1)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is CRYGGKAMTYBMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2S/c22-17-7-6-15(14-18(17)23)19(27)26-12-13-29-21(26)8-10-25(11-9-21)20(28)24-16-4-2-1-3-5-16/h6-7,14,16H,1-5,8-13H2,(H,24,28).
What are the key properties of N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 456.44 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3993236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).