(4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C15H22N6OS — CID 56802273

IUPAC(4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C15H22N6OS/c1-3-13-14(23-18-17-13)15(22)21-6-4-5-20(7-8-21)11-12-9-16-19(2)10-12/h9-10H,3-8,11H2,1-2H3
InChIKeyJUQQPKVUQSVWDN-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.18
Rot. Bonds4

About (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 56802273) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID56802273
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name(4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nnsc1C(=O)N1CCCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C15H22N6OS/c1-3-13-14(23-18-17-13)15(22)21-6-4-5-20(7-8-21)11-12-9-16-19(2)10-12/h9-10H,3-8,11H2,1-2H3
InChIKeyJUQQPKVUQSVWDN-UHFFFAOYSA-N
XLogP1.18
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 31849479
[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 53575263
(4-(2-(1H-pyrazol-1-yl)ethyl)piperazin-1-yl)(4-propyl-1,2,3-thiadiazol-5-yl)methanone
CID 52907366
(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(4-propyl-1,2,3-thiadiazol-5-yl)methanone
CID 86266959
(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
CID 91629435
4-ethyl-N-[(1-methylpyrazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 47369409
4-ethyl-N-(3-pyrazol-1-ylpropyl)thiadiazole-5-carboxamide
CID 43062495
1-ethyl-N,3-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
CID 50948047
1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
CID 56862003
4-ethyl-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]thiadiazole-5-carboxamide
CID 38615925
4-ethyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]thiadiazole-5-carboxamide
CID 38615929
4-ethyl-N-(1-pyrazol-1-ylpropan-2-yl)thiadiazole-5-carboxamide
CID 45818493

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 56802273) is (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is CCc1nnsc1C(=O)N1CCCN(Cc2cnn(C)c2)CC1.
What is the InChIKey of (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is JUQQPKVUQSVWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-3-13-14(23-18-17-13)15(22)21-6-4-5-20(7-8-21)11-12-9-16-19(2)10-12/h9-10H,3-8,11H2,1-2H3.
What are the key properties of (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 334.45 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiadiazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56802273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).