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

C17H30N4S — CID 133454456

IUPAC2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCCC(N3CCCCCC3)C2)s1
InChIInChI=1S/C17H30N4S/c1-17(2,3)15-18-19-16(22-15)21-12-8-9-14(13-21)20-10-6-4-5-7-11-20/h14H,4-13H2,1-3H3
InChIKeyIVCXSPKVFZEOPU-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.68
Rot. Bonds2

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

2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole (PubChem CID 133454456) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole
PubChem CID133454456
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCCC(N3CCCCCC3)C2)s1
InChIInChI=1S/C17H30N4S/c1-17(2,3)15-18-19-16(22-15)21-12-8-9-14(13-21)20-10-6-4-5-7-11-20/h14H,4-13H2,1-3H3
InChIKeyIVCXSPKVFZEOPU-UHFFFAOYSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole
CID 64623500
1-[1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]ethanol
CID 133397643
2-[(3aS,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-5-tert-butyl-1,3,4-thiadiazole
CID 97075925
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-bromo-1,3,4-thiadiazole
CID 79003212
1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-3-ol
CID 62707527
2-(3-phenylpiperidin-1-yl)-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 45377639
2-tert-butyl-5-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,3,4-thiadiazole
CID 133402896
2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457868
2-tert-butyl-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-thiadiazole
CID 133365940
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 133366067
2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole
CID 133381910
4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63513748

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole (CID 133454456) is 2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole is CC(C)(C)c1nnc(N2CCCC(N3CCCCCC3)C2)s1.
What is the InChIKey of 2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole?
The InChIKey is IVCXSPKVFZEOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-17(2,3)15-18-19-16(22-15)21-12-8-9-14(13-21)20-10-6-4-5-7-11-20/h14H,4-13H2,1-3H3.
What are the key properties of 2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole?
2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole has a molecular weight of 322.52 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)piperidin-1-yl]-5-tert-butyl-1,3,4-thiadiazole is sourced from PubChem (CID 133454456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).