[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C14H16ClN5OS — CID 56812940

IUPAC[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C14H16ClN5OS/c15-13-12(17-18-22-13)10-19-6-1-7-20(9-8-19)14(21)11-2-4-16-5-3-11/h2-5H,1,6-10H2
InChIKeySPAOBXJWQVFUJG-UHFFFAOYSA-N
MW337.84 g/mol
LogP1.93
Rot. Bonds3

About [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 56812940) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID56812940
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCN(Cc2nnsc2Cl)CC1
InChIInChI=1S/C14H16ClN5OS/c15-13-12(17-18-22-13)10-19-6-1-7-20(9-8-19)14(21)11-2-4-16-5-3-11/h2-5H,1,6-10H2
InChIKeySPAOBXJWQVFUJG-UHFFFAOYSA-N
XLogP1.93
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 56817175
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 43251908
(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 52988481
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 167785609
(4-ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 43074850
[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 78878529
1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70737964
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
(4-pyridin-4-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 74234746

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 56812940) is [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCCN(Cc2nnsc2Cl)CC1.
What is the InChIKey of [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is SPAOBXJWQVFUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c15-13-12(17-18-22-13)10-19-6-1-7-20(9-8-19)14(21)11-2-4-16-5-3-11/h2-5H,1,6-10H2.
What are the key properties of [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 337.84 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chlorothiadiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 56812940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).