(5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C17H25N5OS — CID 56778670

IUPAC(5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(CN2CCCN(C(=O)c3cn[nH]c3CC)CC2)cs1
InChIInChI=1S/C17H25N5OS/c1-3-15-14(10-18-20-15)17(23)22-7-5-6-21(8-9-22)11-13-12-24-16(4-2)19-13/h10,12H,3-9,11H2,1-2H3,(H,18,20)
InChIKeyFHLPOLKLXBXINF-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.34
Rot. Bonds5

About (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 56778670) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID56778670
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name(5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(CN2CCCN(C(=O)c3cn[nH]c3CC)CC2)cs1
InChIInChI=1S/C17H25N5OS/c1-3-15-14(10-18-20-15)17(23)22-7-5-6-21(8-9-22)11-13-12-24-16(4-2)19-13/h10,12H,3-9,11H2,1-2H3,(H,18,20)
InChIKeyFHLPOLKLXBXINF-UHFFFAOYSA-N
XLogP2.34
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 56778670) is (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is CCc1nc(CN2CCCN(C(=O)c3cn[nH]c3CC)CC2)cs1.
What is the InChIKey of (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is FHLPOLKLXBXINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-3-15-14(10-18-20-15)17(23)22-7-5-6-21(8-9-22)11-13-12-24-16(4-2)19-13/h10,12H,3-9,11H2,1-2H3,(H,18,20).
What are the key properties of (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 347.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1H-pyrazol-4-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56778670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).