[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone

C13H20N2OS2 — CID 71801733

IUPAC[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
SMILESCN(C)CC1CSCCCN1C(=O)c1ccsc1
InChIInChI=1S/C13H20N2OS2/c1-14(2)8-12-10-17-6-3-5-15(12)13(16)11-4-7-18-9-11/h4,7,9,12H,3,5-6,8,10H2,1-2H3
InChIKeyDWBGSEHATHWNKE-UHFFFAOYSA-N
MW284.45 g/mol
LogP2.26
Rot. Bonds3

About [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone (PubChem CID 71801733) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
PubChem CID71801733
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone
SMILESCN(C)CC1CSCCCN1C(=O)c1ccsc1
InChIInChI=1S/C13H20N2OS2/c1-14(2)8-12-10-17-6-3-5-15(12)13(16)11-4-7-18-9-11/h4,7,9,12H,3,5-6,8,10H2,1-2H3
InChIKeyDWBGSEHATHWNKE-UHFFFAOYSA-N
XLogP2.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Tert-butyl-1,4-diazepane-1-carbonyl)thiophene-2-sulfonamide
CID 53565954
(2-Propan-2-ylthiomorpholin-4-yl)-thiophen-3-ylmethanone
CID 72118345
N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)thiophene-3-carboxamide
CID 76147130
(1-Ethyl-1,7-diazaspiro[3.4]octan-7-yl)-thiophen-3-ylmethanone
CID 118742675
((1R,5S)-3-(methylthio)-8-azabicyclo[3.2.1]octan-8-yl)(thiophen-3-yl)methanone
CID 86264443
Pyrrolidin-1-yl(thiophen-3-yl)methanone
CID 12926531
N,N-Dimethylthiophene-3-carboxamide
CID 13305450
1-(Thiophene-3-carbonyl)-1,4-diazepane
CID 16778101
(3-(Morpholinomethyl)-1,4-thiazepan-4-yl)(thiophen-3-yl)methanone
CID 71801887
(3-(Tert-butylthio)pyrrolidin-1-yl)(thiophen-3-yl)methanone
CID 71805938
N,N-diethylthiophene-3-carboxamide
CID 11389776
N-cyclohexyl-N-ethylthiophene-3-carboxamide
CID 45802613

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone (CID 71801733) is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone is CN(C)CC1CSCCCN1C(=O)c1ccsc1.
What is the InChIKey of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
The InChIKey is DWBGSEHATHWNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-14(2)8-12-10-17-6-3-5-15(12)13(16)11-4-7-18-9-11/h4,7,9,12H,3,5-6,8,10H2,1-2H3.
What are the key properties of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone?
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone has a molecular weight of 284.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 71801733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).