(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone

C18H20N2O2S — CID 110798106

IUPAC(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N2O2S/c1-14-6-2-3-7-15(14)17(21)19-9-5-10-20(12-11-19)18(22)16-8-4-13-23-16/h2-4,6-8,13H,5,9-12H2,1H3
InChIKeyIXGHLHMFKCAEKX-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.04
Rot. Bonds2

About (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone

(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110798106) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110798106
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N2O2S/c1-14-6-2-3-7-15(14)17(21)19-9-5-10-20(12-11-19)18(22)16-8-4-13-23-16/h2-4,6-8,13H,5,9-12H2,1H3
InChIKeyIXGHLHMFKCAEKX-UHFFFAOYSA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

thiophen-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 29023726
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
(2-methylphenyl)-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71786844
2-methyl-N-[2-oxo-2-piperidin-1-yl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]benzamide
CID 46019086
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
(2,3-dichlorophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 18115100
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 108546186

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110798106) is (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1ccccc1C(=O)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IXGHLHMFKCAEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-14-6-2-3-7-15(14)17(21)19-9-5-10-20(12-11-19)18(22)16-8-4-13-23-16/h2-4,6-8,13H,5,9-12H2,1H3.
What are the key properties of (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 328.44 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110798106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).