(4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone

C15H26N4OS — CID 80618084

IUPAC(4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone
SMILESCCNc1nnc(C(=O)N2CCCC(C(C)(C)C)CC2)s1
InChIInChI=1S/C15H26N4OS/c1-5-16-14-18-17-12(21-14)13(20)19-9-6-7-11(8-10-19)15(2,3)4/h11H,5-10H2,1-4H3,(H,16,18)
InChIKeyCQFHDXJAOUPECT-UHFFFAOYSA-N
MW310.47 g/mol
LogP3.26
Rot. Bonds3

About (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone

(4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 80618084) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone
PubChem CID80618084
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name(4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone
SMILESCCNc1nnc(C(=O)N2CCCC(C(C)(C)C)CC2)s1
InChIInChI=1S/C15H26N4OS/c1-5-16-14-18-17-12(21-14)13(20)19-9-6-7-11(8-10-19)15(2,3)4/h11H,5-10H2,1-4H3,(H,16,18)
InChIKeyCQFHDXJAOUPECT-UHFFFAOYSA-N
XLogP3.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80619747
[4-(cyclopropylmethyl)piperazin-1-yl]-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80616318
[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 80623651
[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 80619246
2-(4-tert-butylazepane-1-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697187
[5-(methylamino)-1,3,4-thiadiazol-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 80615425
[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 80616565
N-cyclobutyl-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616887
(3-hydroxypyrrolidin-1-yl)-[5-(propylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80617390
N-cyclooctyl-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80619130
(4-tert-butylazepan-1-yl)-(3,5-dibromophenyl)methanone
CID 107980470
N-(2-cyclopentylethyl)-5-(ethylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616090

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone (CID 80618084) is (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone is CCNc1nnc(C(=O)N2CCCC(C(C)(C)C)CC2)s1.
What is the InChIKey of (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is CQFHDXJAOUPECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-5-16-14-18-17-12(21-14)13(20)19-9-6-7-11(8-10-19)15(2,3)4/h11H,5-10H2,1-4H3,(H,16,18).
What are the key properties of (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone?
(4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 310.47 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylazepan-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 80618084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).