N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide

C20H25N3O2S — CID 18157517

IUPACN-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C20H25N3O2S/c1-16-8-9-18(26-16)20(25)21-14-19(24)23-11-5-10-22(12-13-23)15-17-6-3-2-4-7-17/h2-4,6-9H,5,10-15H2,1H3,(H,21,25)
InChIKeyCFPCLTUKYJYUIT-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.52
Rot. Bonds5

About N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide

N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide (PubChem CID 18157517) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide
PubChem CID18157517
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCCN(Cc3ccccc3)CC2)s1
InChIInChI=1S/C20H25N3O2S/c1-16-8-9-18(26-16)20(25)21-14-19(24)23-11-5-10-22(12-13-23)15-17-6-3-2-4-7-17/h2-4,6-9H,5,10-15H2,1H3,(H,21,25)
InChIKeyCFPCLTUKYJYUIT-UHFFFAOYSA-N
XLogP2.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 31196088
N-[2-[4-[(4-benzylpiperazin-1-yl)methyl]anilino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 55849696
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2095623
5-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-carboxamide
CID 61175116
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 29260837
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119399445
1-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 119872708
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18107439
(2R)-2-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]propanamide
CID 119872740
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalene-2-carboxamide
CID 27671411
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 43403221

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide (CID 18157517) is N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NCC(=O)N2CCCN(Cc3ccccc3)CC2)s1.
What is the InChIKey of N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is CFPCLTUKYJYUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-16-8-9-18(26-16)20(25)21-14-19(24)23-11-5-10-22(12-13-23)15-17-6-3-2-4-7-17/h2-4,6-9H,5,10-15H2,1H3,(H,21,25).
What are the key properties of N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide?
N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 18157517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).