[4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C17H23N5OS — CID 71968127

IUPAC[4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCC(C)(C)c1nnc(N2CCCN(C(=O)c3ccncc3)CC2)s1
InChIInChI=1S/C17H23N5OS/c1-17(2,3)15-19-20-16(24-15)22-10-4-9-21(11-12-22)14(23)13-5-7-18-8-6-13/h5-8H,4,9-12H2,1-3H3
InChIKeyLOZYPAITPYZDBF-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.58
Rot. Bonds2

About [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 71968127) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID71968127
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name[4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCC(C)(C)c1nnc(N2CCCN(C(=O)c3ccncc3)CC2)s1
InChIInChI=1S/C17H23N5OS/c1-17(2,3)15-19-20-16(24-15)22-10-4-9-21(11-12-22)14(23)13-5-7-18-8-6-13/h5-8H,4,9-12H2,1-3H3
InChIKeyLOZYPAITPYZDBF-UHFFFAOYSA-N
XLogP2.58
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(4-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753221
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 167743168
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 133366067
4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 133303451
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747

Frequently Asked Questions

What is the IUPAC name of [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 71968127) is [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is CC(C)(C)c1nnc(N2CCCN(C(=O)c3ccncc3)CC2)s1.
What is the InChIKey of [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is LOZYPAITPYZDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-17(2,3)15-19-20-16(24-15)22-10-4-9-21(11-12-22)14(23)13-5-7-18-8-6-13/h5-8H,4,9-12H2,1-3H3.
What are the key properties of [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 345.47 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 71968127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).