(5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H20N2OS — CID 6467529

IUPAC(5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(C)CC2)s1
InChIInChI=1S/C13H20N2OS/c1-3-11-5-6-12(17-11)13(16)15-8-4-7-14(2)9-10-15/h5-6H,3-4,7-10H2,1-2H3
InChIKeyAYJQTYUFECCSKH-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.09
Rot. Bonds2

About (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 6467529) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID6467529
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(C)CC2)s1
InChIInChI=1S/C13H20N2OS/c1-3-11-5-6-12(17-11)13(16)15-8-4-7-14(2)9-10-15/h5-6H,3-4,7-10H2,1-2H3
InChIKeyAYJQTYUFECCSKH-UHFFFAOYSA-N
XLogP2.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(Tert-butyl)-2-thienyl](1-pyrrolidinyl)methanone
CID 2741532
N,N-diethyl-5-thiophen-2-yl-2-thiophenecarboxamide
CID 2740027
N1-methyl-N4-[5-(thien-2-yl)-thien-2-oyl)piperazine
CID 2814290
(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467189
(4-Isopropyl-piperazin-1-yl)-(5-piperidin-1-ylmethylthiophen-2-yl)-methanone
CID 11631394
(1,4-Diazepan-1-yl)(thiophen-2-yl)methanone
CID 2795677
N-cyclohexyl-5-ethylthiophene-2-carboxamide
CID 1245810
Azepan-1-yl-(5-methylthiophen-3-yl)methanone
CID 1247215
(4-Benzyl-1,4-diazepan-1-yl)-thiophen-2-ylmethanone
CID 60368755
(5-Bromothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6465696
(5-Chlorothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467948
(4-Methyl-1,4-diazepan-1-yl)(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 6470209

Frequently Asked Questions

What is the IUPAC name of (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 6467529) is (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is CCc1ccc(C(=O)N2CCCN(C)CC2)s1.
What is the InChIKey of (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is AYJQTYUFECCSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-11-5-6-12(17-11)13(16)15-8-4-7-14(2)9-10-15/h5-6H,3-4,7-10H2,1-2H3.
What are the key properties of (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 252.38 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylthiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 6467529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).