(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C18H21BrN2OS — CID 38987721

IUPAC(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C18H21BrN2OS/c1-14-5-2-3-6-15(14)12-20-7-4-8-21(10-9-20)18(22)16-11-17(19)23-13-16/h2-3,5-6,11,13H,4,7-10,12H2,1H3
InChIKeyXFNSKQGJQLFAJK-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.17
Rot. Bonds3

About (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 38987721) has the molecular formula C18H21BrN2OS and a molecular weight of 393.35 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID38987721
Molecular FormulaC18H21BrN2OS
Molecular Weight393.35 g/mol
Exact Mass392.06
IUPAC Name(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2csc(Br)c2)CC1
InChIInChI=1S/C18H21BrN2OS/c1-14-5-2-3-6-15(14)12-20-7-4-8-21(10-9-20)18(22)16-11-17(19)23-13-16/h2-3,5-6,11,13H,4,7-10,12H2,1H3
InChIKeyXFNSKQGJQLFAJK-UHFFFAOYSA-N
XLogP4.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone 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

(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
(4-bromo-3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 27841153
(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 107965875
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 34744032
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 38991132
2,3-dihydro-1H-inden-5-yl-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642471
(4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325654
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
(4-methoxy-2-pyridinyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 75371941
4-methyl-3-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]-1H-imidazol-2-one
CID 55986954

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 38987721) is (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1ccccc1CN1CCCN(C(=O)c2csc(Br)c2)CC1.
What is the InChIKey of (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XFNSKQGJQLFAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2OS/c1-14-5-2-3-6-15(14)12-20-7-4-8-21(10-9-20)18(22)16-11-17(19)23-13-16/h2-3,5-6,11,13H,4,7-10,12H2,1H3.
What are the key properties of (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 393.35 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38987721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).