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2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

C22H29FN4S — CID 171779960

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCc1cnc(CN2C(C)CN(c3cc(CC(C)C)cc(F)c3C#N)CC2C)s1
InChIInChI=1S/C22H29FN4S/c1-14(2)6-18-7-20(23)19(9-24)21(8-18)26-11-15(3)27(16(4)12-26)13-22-25-10-17(5)28-22/h7-8,10,14-16H,6,11-13H2,1-5H3
InChIKeyFUJCMTVDHYKEFC-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.76
Rot. Bonds5

About 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (PubChem CID 171779960) has the molecular formula C22H29FN4S and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
PubChem CID171779960
Molecular FormulaC22H29FN4S
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCc1cnc(CN2C(C)CN(c3cc(CC(C)C)cc(F)c3C#N)CC2C)s1
InChIInChI=1S/C22H29FN4S/c1-14(2)6-18-7-20(23)19(9-24)21(8-18)26-11-15(3)27(16(4)12-26)13-22-25-10-17(5)28-22/h7-8,10,14-16H,6,11-13H2,1-5H3
InChIKeyFUJCMTVDHYKEFC-UHFFFAOYSA-N
XLogP4.76
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (CID 171779960) is 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is Cc1cnc(CN2C(C)CN(c3cc(CC(C)C)cc(F)c3C#N)CC2C)s1.
What is the InChIKey of 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The InChIKey is FUJCMTVDHYKEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4S/c1-14(2)6-18-7-20(23)19(9-24)21(8-18)26-11-15(3)27(16(4)12-26)13-22-25-10-17(5)28-22/h7-8,10,14-16H,6,11-13H2,1-5H3.
What are the key properties of 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile has a molecular weight of 400.57 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171779960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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