4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C21H20ClF2N3O2S — CID 3881724

IUPAC4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF2N3O2S/c22-15-3-1-14(2-4-15)19(28)27-11-12-30-21(27)7-9-26(10-8-21)20(29)25-18-6-5-16(23)13-17(18)24/h1-6,13H,7-12H2,(H,25,29)
InChIKeyITTWVEZZFMACTN-UHFFFAOYSA-N
MW451.93 g/mol
LogP4.83
Rot. Bonds2

About 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3881724) has the molecular formula C21H20ClF2N3O2S and a molecular weight of 451.93 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3881724
Molecular FormulaC21H20ClF2N3O2S
Molecular Weight451.93 g/mol
Exact Mass451.09
IUPAC Name4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF2N3O2S/c22-15-3-1-14(2-4-15)19(28)27-11-12-30-21(27)7-9-26(10-8-21)20(29)25-18-6-5-16(23)13-17(18)24/h1-6,13H,7-12H2,(H,25,29)
InChIKeyITTWVEZZFMACTN-UHFFFAOYSA-N
XLogP4.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-difluorophenyl)-4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3351880
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
4-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3876962
N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3981128
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773855
4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3970780
(4-chlorophenyl)-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4312387
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
N-(2,4-difluorophenyl)-4-methyl-4-(methylamino)piperidine-1-carboxamide
CID 115304661
(4-fluorophenyl)-(1-thia-4-aza-8-azoniaspiro[4.5]decan-4-yl)methanone
CID 7235012

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3881724) is 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1ccc(F)cc1F)N1CCC2(CC1)SCCN2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ITTWVEZZFMACTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2S/c22-15-3-1-14(2-4-15)19(28)27-11-12-30-21(27)7-9-26(10-8-21)20(29)25-18-6-5-16(23)13-17(18)24/h1-6,13H,7-12H2,(H,25,29).
What are the key properties of 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 451.93 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3881724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).