N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide

C14H23N3OS — CID 53016486

IUPACN-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(Cc2ccc(C)s2)CC1
InChIInChI=1S/C14H23N3OS/c1-3-15-14(18)17-8-4-7-16(9-10-17)11-13-6-5-12(2)19-13/h5-6H,3-4,7-11H2,1-2H3,(H,15,18)
InChIKeyMVDHZEYYGQWEIY-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.29
Rot. Bonds3

About N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide

N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 53016486) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID53016486
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC NameN-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(Cc2ccc(C)s2)CC1
InChIInChI=1S/C14H23N3OS/c1-3-15-14(18)17-8-4-7-16(9-10-17)11-13-6-5-12(2)19-13/h5-6H,3-4,7-11H2,1-2H3,(H,15,18)
InChIKeyMVDHZEYYGQWEIY-UHFFFAOYSA-N
XLogP2.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide (CID 53016486) is N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(Cc2ccc(C)s2)CC1.
What is the InChIKey of N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is MVDHZEYYGQWEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-3-15-14(18)17-8-4-7-16(9-10-17)11-13-6-5-12(2)19-13/h5-6H,3-4,7-11H2,1-2H3,(H,15,18).
What are the key properties of N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide?
N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 281.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 53016486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).