(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C18H21F3N4OS2 — CID 143257711

IUPAC(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(SC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C18H21F3N4OS2/c1-11(2)27-14-5-4-12(3)10-13(14)15(26)24-6-8-25(9-7-24)17-23-22-16(28-17)18(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMMZULURXERBBTB-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.33
Rot. Bonds4

About (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 143257711) has the molecular formula C18H21F3N4OS2 and a molecular weight of 430.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID143257711
Molecular FormulaC18H21F3N4OS2
Molecular Weight430.52 g/mol
Exact Mass430.11
IUPAC Name(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(SC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C18H21F3N4OS2/c1-11(2)27-14-5-4-12(3)10-13(14)15(26)24-6-8-25(9-7-24)17-23-22-16(28-17)18(19,20)21/h4-5,10-11H,6-9H2,1-3H3
InChIKeyMMZULURXERBBTB-UHFFFAOYSA-N
XLogP4.33
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone
CID 143257707
[4-[5-[difluoro(phosphanyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(5-methyl-2-propan-2-yloxyphenyl)methanone;formaldehyde
CID 143257706
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
[5-phosphanyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 143257690
(5-methoxy-2-methyl-4-pyridinyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 146042393
(2,3-dichlorophenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 166222970
methyl-[4-morpholin-4-yl-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]-oxoazanium
CID 162582241
(4-methyl-3-pyrazol-1-ylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 46971610
5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylic acid
CID 66584270
2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049527
[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 131904436
N-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
CID 166224856

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 143257711) is (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is Cc1ccc(SC(C)C)c(C(=O)N2CCN(c3nnc(C(F)(F)F)s3)CC2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is MMZULURXERBBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS2/c1-11(2)27-14-5-4-12(3)10-13(14)15(26)24-6-8-25(9-7-24)17-23-22-16(28-17)18(19,20)21/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
(5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 430.52 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylsulfanylphenyl)-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 143257711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).