N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C23H23F2N3O2S — CID 3981128

IUPACN-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCC2(CC1)SCCN2C(=O)C=Cc1ccccc1
InChIInChI=1S/C23H23F2N3O2S/c24-18-7-8-20(19(25)16-18)26-22(30)27-12-10-23(11-13-27)28(14-15-31-23)21(29)9-6-17-4-2-1-3-5-17/h1-9,16H,10-15H2,(H,26,30)
InChIKeyDFOOTCJBYVVWIU-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.58
Rot. Bonds3

About N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3981128) has the molecular formula C23H23F2N3O2S and a molecular weight of 443.52 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3981128
Molecular FormulaC23H23F2N3O2S
Molecular Weight443.52 g/mol
Exact Mass443.15
IUPAC NameN-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCC2(CC1)SCCN2C(=O)C=Cc1ccccc1
InChIInChI=1S/C23H23F2N3O2S/c24-18-7-8-20(19(25)16-18)26-22(30)27-12-10-23(11-13-27)28(14-15-31-23)21(29)9-6-17-4-2-1-3-5-17/h1-9,16H,10-15H2,(H,26,30)
InChIKeyDFOOTCJBYVVWIU-UHFFFAOYSA-N
XLogP4.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichlorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3916921
4-(4-chlorobenzoyl)-N-(2,4-difluorophenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3881724
N-(2,4-difluorophenyl)-4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3351880
3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3970730
(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one
CID 42664798
1-[4-[(E)-3-phenylprop-2-enoyl]-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 6187833
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one
CID 4031387
N-(2,4-difluorophenyl)-4-methyl-4-(methylamino)piperidine-1-carboxamide
CID 115304661
N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 43288448
4-(2-fluorobenzoyl)-N-(2-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5028665
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
N-(2,4-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 27869266

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3981128) is N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1ccc(F)cc1F)N1CCC2(CC1)SCCN2C(=O)C=Cc1ccccc1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is DFOOTCJBYVVWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2S/c24-18-7-8-20(19(25)16-18)26-22(30)27-12-10-23(11-13-27)28(14-15-31-23)21(29)9-6-17-4-2-1-3-5-17/h1-9,16H,10-15H2,(H,26,30).
What are the key properties of N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3981128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).