(3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide

C23H25Cl2FN4O2S — CID 92515972

IUPAC(3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CSC2(CCN(C(=O)Nc3ccccc3F)CC2)N1
InChIInChI=1S/C23H25Cl2FN4O2S/c24-16-6-5-15(17(25)13-16)7-10-27-21(31)20-14-33-23(29-20)8-11-30(12-9-23)22(32)28-19-4-2-1-3-18(19)26/h1-6,13,20,29H,7-12,14H2,(H,27,31)(H,28,32)/t20-/m0/s1
InChIKeyOOKARQFXVOWDLB-FQEVSTJZSA-N
MW511.45 g/mol
LogP4.52
Rot. Bonds5

About (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide

(3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (PubChem CID 92515972) has the molecular formula C23H25Cl2FN4O2S and a molecular weight of 511.45 g/mol. Its IUPAC name is (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.

Molecular Properties

Compound Name(3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
PubChem CID92515972
Molecular FormulaC23H25Cl2FN4O2S
Molecular Weight511.45 g/mol
Exact Mass510.11
IUPAC Name(3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CSC2(CCN(C(=O)Nc3ccccc3F)CC2)N1
InChIInChI=1S/C23H25Cl2FN4O2S/c24-16-6-5-15(17(25)13-16)7-10-27-21(31)20-14-33-23(29-20)8-11-30(12-9-23)22(32)28-19-4-2-1-3-18(19)26/h1-6,13,20,29H,7-12,14H2,(H,27,31)(H,28,32)/t20-/m0/s1
InChIKeyOOKARQFXVOWDLB-FQEVSTJZSA-N
XLogP4.52
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-(cyclobutanecarbonyl)-N-[2-(2,4-dichlorophenyl)ethyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42774139
N-[2-(2,4-dichlorophenyl)ethyl]-N'-(2-fluorophenyl)propanediamide
CID 108952631
8-(2,4-dichlorobenzoyl)-N-(2-methylpropyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42775796
N-[2-(2,4-dichlorophenyl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108990215
N-butan-2-yl-8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42775612
1-[(2,4-dichlorophenyl)methyl]-3-(2-fluorophenyl)urea
CID 47103647
N-[2-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 2713418
4-(5-chloro-2-methylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 6467007
4-[(2-chlorobenzoyl)amino]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 3218437
N-[2-(2,4-dichlorophenyl)ethyl]-2-[2-(2-fluorophenyl)ethylamino]acetamide
CID 109000163
2-[2-(2,4-dichlorophenyl)ethylamino]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 109000291
N-[2-(2,4-dichlorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131873

Frequently Asked Questions

What is the IUPAC name of (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The IUPAC name of (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (CID 92515972) is (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.
What is the SMILES notation for (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The canonical SMILES for (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is O=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CSC2(CCN(C(=O)Nc3ccccc3F)CC2)N1.
What is the InChIKey of (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The InChIKey is OOKARQFXVOWDLB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O2S/c24-16-6-5-15(17(25)13-16)7-10-27-21(31)20-14-33-23(29-20)8-11-30(12-9-23)22(32)28-19-4-2-1-3-18(19)26/h1-6,13,20,29H,7-12,14H2,(H,27,31)(H,28,32)/t20-/m0/s1.
What are the key properties of (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
(3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide has a molecular weight of 511.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-N-[2-(2,4-dichlorophenyl)ethyl]-8-N-(2-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is sourced from PubChem (CID 92515972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).