N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide

C26H27N3OS2 — CID 44527567

IUPACN-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ccsc3)CC2)c1)c1cc2ccccc2s1
InChIInChI=1S/C26H27N3OS2/c30-26(25-16-22-6-1-2-8-24(22)32-25)27-23-7-3-5-20(15-23)17-28-10-4-11-29(13-12-28)18-21-9-14-31-19-21/h1-3,5-9,14-16,19H,4,10-13,17-18H2,(H,27,30)
InChIKeyMXBZEDAVTNXKEO-UHFFFAOYSA-N
MW461.66 g/mol
LogP5.92
Rot. Bonds6

About N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide

N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 44527567) has the molecular formula C26H27N3OS2 and a molecular weight of 461.66 g/mol. Its IUPAC name is N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID44527567
Molecular FormulaC26H27N3OS2
Molecular Weight461.66 g/mol
Exact Mass461.16
IUPAC NameN-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ccsc3)CC2)c1)c1cc2ccccc2s1
InChIInChI=1S/C26H27N3OS2/c30-26(25-16-22-6-1-2-8-24(22)32-25)27-23-7-3-5-20(15-23)17-28-10-4-11-29(13-12-28)18-21-9-14-31-19-21/h1-3,5-9,14-16,19H,4,10-13,17-18H2,(H,27,30)
InChIKeyMXBZEDAVTNXKEO-UHFFFAOYSA-N
XLogP5.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536838
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167900333
3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527504
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 46410670
5-iodo-N-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophene-3-carboxamide
CID 78949879
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 32999319
N-[3-[[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 44536805
N-(3-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17451461
N-(3-chlorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17491999
N-(1,3-benzothiazol-2-yl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 30269694
1-(thiophen-3-ylmethyl)azetidine
CID 131087701

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide (CID 44527567) is N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(CN2CCCN(Cc3ccsc3)CC2)c1)c1cc2ccccc2s1.
What is the InChIKey of N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MXBZEDAVTNXKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS2/c30-26(25-16-22-6-1-2-8-24(22)32-25)27-23-7-3-5-20(15-23)17-28-10-4-11-29(13-12-28)18-21-9-14-31-19-21/h1-3,5-9,14-16,19H,4,10-13,17-18H2,(H,27,30).
What are the key properties of N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide?
N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 461.66 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44527567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).