4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide

C18H26ClN5OS — CID 3769619

IUPAC4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C18H26ClN5OS/c1-14-16(17(19)22(2)21-14)13-23-8-4-9-24(11-10-23)18(25)20-7-6-15-5-3-12-26-15/h3,5,12H,4,6-11,13H2,1-2H3,(H,20,25)
InChIKeyOAGQPTYRNMJKCS-UHFFFAOYSA-N
MW395.96 g/mol
LogP2.90
Rot. Bonds5

About 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide

4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 3769619) has the molecular formula C18H26ClN5OS and a molecular weight of 395.96 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
PubChem CID3769619
Molecular FormulaC18H26ClN5OS
Molecular Weight395.96 g/mol
Exact Mass395.15
IUPAC Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C18H26ClN5OS/c1-14-16(17(19)22(2)21-14)13-23-8-4-9-24(11-10-23)18(25)20-7-6-15-5-3-12-26-15/h3,5,12H,4,6-11,13H2,1-2H3,(H,20,25)
InChIKeyOAGQPTYRNMJKCS-UHFFFAOYSA-N
XLogP2.90
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 52.90
H-Bond Donors ≤ 51
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]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide (CID 3769619) is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide is Cc1nn(C)c(Cl)c1CN1CCCN(C(=O)NCCc2cccs2)CC1.
What is the InChIKey of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is OAGQPTYRNMJKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5OS/c1-14-16(17(19)22(2)21-14)13-23-8-4-9-24(11-10-23)18(25)20-7-6-15-5-3-12-26-15/h3,5,12H,4,6-11,13H2,1-2H3,(H,20,25).
What are the key properties of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 395.96 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 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]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3769619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).