[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C26H27ClFN3O3S — CID 1032345

IUPAC[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(Cl)cc2)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C26H27ClFN3O3S/c27-21-5-1-19(2-6-21)15-30(16-20-3-7-22(28)8-4-20)17-24-29-23(18-35-24)25(32)31-11-9-26(10-12-31)33-13-14-34-26/h1-8,18H,9-17H2
InChIKeyWHRVJPPTJUNYSR-UHFFFAOYSA-N
MW516.04 g/mol
LogP5.12
Rot. Bonds7

About [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 1032345) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID1032345
Molecular FormulaC26H27ClFN3O3S
Molecular Weight516.04 g/mol
Exact Mass515.14
IUPAC Name[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(Cl)cc2)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C26H27ClFN3O3S/c27-21-5-1-19(2-6-21)15-30(16-20-3-7-22(28)8-4-20)17-24-29-23(18-35-24)25(32)31-11-9-26(10-12-31)33-13-14-34-26/h1-8,18H,9-17H2
InChIKeyWHRVJPPTJUNYSR-UHFFFAOYSA-N
XLogP5.12
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone with MolForge

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Related Compounds

1-[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067610
3-(4-chlorophenyl)-1-[[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1199408
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4682865
(4-ethylpiperazin-1-yl)-[2-[[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032422
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
3,4-dihydro-1H-isoquinolin-2-yl-[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 1032515
[2-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42665362
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 3410216
[5-[(4-chlorophenyl)methylamino]-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109190085
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 55651094

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 1032345) is [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(Cl)cc2)n1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is WHRVJPPTJUNYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c27-21-5-1-19(2-6-21)15-30(16-20-3-7-22(28)8-4-20)17-24-29-23(18-35-24)25(32)31-11-9-26(10-12-31)33-13-14-34-26/h1-8,18H,9-17H2.
What are the key properties of [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 516.04 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 1032345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).