2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine

C21H30FN5OS — CID 133457681

IUPAC2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
SMILESCC(C)N1CCOC(CN2CCN(c3nnc(Cc4ccc(F)cc4)s3)CC2)C1
InChIInChI=1S/C21H30FN5OS/c1-16(2)27-11-12-28-19(15-27)14-25-7-9-26(10-8-25)21-24-23-20(29-21)13-17-3-5-18(22)6-4-17/h3-6,16,19H,7-15H2,1-2H3
InChIKeyYFGCMGCRNWLPRW-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.50
Rot. Bonds6

About 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine

2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine (PubChem CID 133457681) has the molecular formula C21H30FN5OS and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine.

Molecular Properties

Compound Name2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
PubChem CID133457681
Molecular FormulaC21H30FN5OS
Molecular Weight419.57 g/mol
Exact Mass419.22
IUPAC Name2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
SMILESCC(C)N1CCOC(CN2CCN(c3nnc(Cc4ccc(F)cc4)s3)CC2)C1
InChIInChI=1S/C21H30FN5OS/c1-16(2)27-11-12-28-19(15-27)14-25-7-9-26(10-8-25)21-24-23-20(29-21)13-17-3-5-18(22)6-4-17/h3-6,16,19H,7-15H2,1-2H3
InChIKeyYFGCMGCRNWLPRW-UHFFFAOYSA-N
XLogP2.50
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457070
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 133465816
4-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 133456030
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylacetamide
CID 133466082
2-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 133466280
2-(4-chlorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 133456570
2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
CID 133456989
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457826
2-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-1,3,4-thiadiazole
CID 133466301
2-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
CID 133470340
[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133456473

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine?
The IUPAC name of 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine (CID 133457681) is 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine.
What is the SMILES notation for 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine?
The canonical SMILES for 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine is CC(C)N1CCOC(CN2CCN(c3nnc(Cc4ccc(F)cc4)s3)CC2)C1.
What is the InChIKey of 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine?
The InChIKey is YFGCMGCRNWLPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5OS/c1-16(2)27-11-12-28-19(15-27)14-25-7-9-26(10-8-25)21-24-23-20(29-21)13-17-3-5-18(22)6-4-17/h3-6,16,19H,7-15H2,1-2H3.
What are the key properties of 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine?
2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine has a molecular weight of 419.57 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]-4-propan-2-ylmorpholine is sourced from PubChem (CID 133457681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).