[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone

C17H23ClN4OS — CID 4989698

IUPAC[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C17H23ClN4OS/c1-12-5-10-24-15(12)17(23)22-7-4-6-21(8-9-22)11-14-13(2)19-20(3)16(14)18/h5,10H,4,6-9,11H2,1-3H3
InChIKeyJOLFUXBNRSAGFB-UHFFFAOYSA-N
MW366.92 g/mol
LogP3.10
Rot. Bonds3

About [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone

[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 4989698) has the molecular formula C17H23ClN4OS and a molecular weight of 366.92 g/mol. Its IUPAC name is [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID4989698
Molecular FormulaC17H23ClN4OS
Molecular Weight366.92 g/mol
Exact Mass366.13
IUPAC Name[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C17H23ClN4OS/c1-12-5-10-24-15(12)17(23)22-7-4-6-21(8-9-22)11-14-13(2)19-20(3)16(14)18/h5,10H,4,6-9,11H2,1-3H3
InChIKeyJOLFUXBNRSAGFB-UHFFFAOYSA-N
XLogP3.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.92
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone (CID 4989698) is [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1.
What is the InChIKey of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is JOLFUXBNRSAGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4OS/c1-12-5-10-24-15(12)17(23)22-7-4-6-21(8-9-22)11-14-13(2)19-20(3)16(14)18/h5,10H,4,6-9,11H2,1-3H3.
What are the key properties of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone?
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 366.92 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 4989698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).