3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole

C17H31N5S — CID 133495106

IUPAC3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole
SMILESCN1CCN(C2CCCCN(c3nc(C(C)(C)C)ns3)C2)CC1
InChIInChI=1S/C17H31N5S/c1-17(2,3)15-18-16(23-19-15)22-8-6-5-7-14(13-22)21-11-9-20(4)10-12-21/h14H,5-13H2,1-4H3
InChIKeyYTRCHBMKTVGUKF-UHFFFAOYSA-N
MW337.54 g/mol
LogP2.44
Rot. Bonds2

About 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole

3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole (PubChem CID 133495106) has the molecular formula C17H31N5S and a molecular weight of 337.54 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole
PubChem CID133495106
Molecular FormulaC17H31N5S
Molecular Weight337.54 g/mol
Exact Mass337.23
IUPAC Name3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole
SMILESCN1CCN(C2CCCCN(c3nc(C(C)(C)C)ns3)C2)CC1
InChIInChI=1S/C17H31N5S/c1-17(2,3)15-18-16(23-19-15)22-8-6-5-7-14(13-22)21-11-9-20(4)10-12-21/h14H,5-13H2,1-4H3
InChIKeyYTRCHBMKTVGUKF-UHFFFAOYSA-N
XLogP2.44
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azetidin-1-yl)-3-tert-butyl-1,2,4-thiadiazole
CID 130611538
3-tert-butyl-5-[4-(oxan-4-yl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133494087
2-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115291
1-[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanol
CID 112627776
[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133498907
3-tert-butyl-5-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]-1,2,4-thiadiazole
CID 133493966
2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole
CID 133454456
5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole
CID 80676484
3-[[1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 133493712
2-methyl-4-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 133461921
5-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-tert-butyl-1,2,4-thiadiazole
CID 102683945
3-tert-butyl-5-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole
CID 133493689

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole (CID 133495106) is 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole is CN1CCN(C2CCCCN(c3nc(C(C)(C)C)ns3)C2)CC1.
What is the InChIKey of 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is YTRCHBMKTVGUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S/c1-17(2,3)15-18-16(23-19-15)22-8-6-5-7-14(13-22)21-11-9-20(4)10-12-21/h14H,5-13H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole?
3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 337.54 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[3-(4-methylpiperazin-1-yl)azepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133495106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).