9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one

C21H25F2N3OS — CID 131681392

IUPAC9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nc(CN2C(=O)CCC23CCCN(Cc2ccc(F)cc2F)CC3)cs1
InChIInChI=1S/C21H25F2N3OS/c1-15-24-18(14-28-15)13-26-20(27)5-7-21(26)6-2-9-25(10-8-21)12-16-3-4-17(22)11-19(16)23/h3-4,11,14H,2,5-10,12-13H2,1H3
InChIKeyORJUDPVWHYZPIK-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.28
Rot. Bonds4

About 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one

9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one (PubChem CID 131681392) has the molecular formula C21H25F2N3OS and a molecular weight of 405.51 g/mol. Its IUPAC name is 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
PubChem CID131681392
Molecular FormulaC21H25F2N3OS
Molecular Weight405.51 g/mol
Exact Mass405.17
IUPAC Name9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nc(CN2C(=O)CCC23CCCN(Cc2ccc(F)cc2F)CC3)cs1
InChIInChI=1S/C21H25F2N3OS/c1-15-24-18(14-28-15)13-26-20(27)5-7-21(26)6-2-9-25(10-8-21)12-16-3-4-17(22)11-19(16)23/h3-4,11,14H,2,5-10,12-13H2,1H3
InChIKeyORJUDPVWHYZPIK-UHFFFAOYSA-N
XLogP4.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681387
9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155864716
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131648939
(5R)-1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 97370894
1-[(3-fluorophenyl)methyl]-8-(2-methyl-1,3-thiazole-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131691590
1-[(3-fluorophenyl)methyl]-9-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131663162
1-[(4-fluorophenyl)methyl]-9-(2-methoxyethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131682828
4-(3-fluorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985939
9-[(4-fluorophenyl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.6]undecan-2-one
CID 134076658
9-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681092
(5R)-2-(3-fluorophenyl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97373990
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374

Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one (CID 131681392) is 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one is Cc1nc(CN2C(=O)CCC23CCCN(Cc2ccc(F)cc2F)CC3)cs1.
What is the InChIKey of 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is ORJUDPVWHYZPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3OS/c1-15-24-18(14-28-15)13-26-20(27)5-7-21(26)6-2-9-25(10-8-21)12-16-3-4-17(22)11-19(16)23/h3-4,11,14H,2,5-10,12-13H2,1H3.
What are the key properties of 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one?
9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 405.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 131681392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).