2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole

C11H17N3S — CID 133365790

IUPAC2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
SMILESC1CCCN(c2nnc(C3CC3)s2)CC1
InChIInChI=1S/C11H17N3S/c1-2-4-8-14(7-3-1)11-13-12-10(15-11)9-5-6-9/h9H,1-8H2
InChIKeyPAYJGRHYUZNXDJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.80
Rot. Bonds2

About 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole

2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole (PubChem CID 133365790) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
PubChem CID133365790
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
SMILESC1CCCN(c2nnc(C3CC3)s2)CC1
InChIInChI=1S/C11H17N3S/c1-2-4-8-14(7-3-1)11-13-12-10(15-11)9-5-6-9/h9H,1-8H2
InChIKeyPAYJGRHYUZNXDJ-UHFFFAOYSA-N
XLogP2.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperidin-1-yl-5-piperidin-3-yl-1,3,4-thiadiazole
CID 82481560
2-[4-(2-chlorophenyl)piperazin-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133381827
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-N-methylpiperidine-3-carboxamide
CID 166605809
1-[1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrrolidin-2-one
CID 126899369
2-cyclopropyl-5-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]-1,3,4-thiadiazole
CID 163345458
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 108729682
2-cyclopropyl-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-thiadiazole
CID 133366189
2-cyclopropyl-5-[3-(difluoromethyl)azetidin-1-yl]-1,3,4-thiadiazole
CID 171333909
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 108729648
2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 133365872
(2S,5R)-6-hydroxy-2-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 160772706
2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108729706

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
The IUPAC name of 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole (CID 133365790) is 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole is C1CCCN(c2nnc(C3CC3)s2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
The InChIKey is PAYJGRHYUZNXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-2-4-8-14(7-3-1)11-13-12-10(15-11)9-5-6-9/h9H,1-8H2.
What are the key properties of 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole?
2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole has a molecular weight of 223.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole is sourced from PubChem (CID 133365790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).