N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide

C19H26FN5OS — CID 4030337

IUPACN-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)NC(C)(C)C
InChIInChI=1S/C19H26FN5OS/c1-13-12-24(9-10-25(13)17(26)22-19(2,3)4)18-21-16(23-27-18)11-14-5-7-15(20)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,22,26)
InChIKeyQRPUBBCOTBMGKR-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.29
Rot. Bonds3

About N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide

N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 4030337) has the molecular formula C19H26FN5OS and a molecular weight of 391.52 g/mol. Its IUPAC name is N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
PubChem CID4030337
Molecular FormulaC19H26FN5OS
Molecular Weight391.52 g/mol
Exact Mass391.18
IUPAC NameN-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)NC(C)(C)C
InChIInChI=1S/C19H26FN5OS/c1-13-12-24(9-10-25(13)17(26)22-19(2,3)4)18-21-16(23-27-18)11-14-5-7-15(20)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,22,26)
InChIKeyQRPUBBCOTBMGKR-UHFFFAOYSA-N
XLogP3.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3265237
2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7419785
2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7216155
2,2-dichloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7216153
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
CID 3884484
(2-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3884487
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 3993237
(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 4034902
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
N-(2-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4662018
N-(3,4-difluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 5213105
1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 7261936

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide (CID 4030337) is N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is QRPUBBCOTBMGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5OS/c1-13-12-24(9-10-25(13)17(26)22-19(2,3)4)18-21-16(23-27-18)11-14-5-7-15(20)8-6-14/h5-8,13H,9-12H2,1-4H3,(H,22,26).
What are the key properties of N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 4030337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).