(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone

C13H19ClN2O2S — CID 124749226

IUPAC(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
SMILESCN(C)C[C@H]1COCCN(C(=O)c2sccc2Cl)C1
InChIInChI=1S/C13H19ClN2O2S/c1-15(2)7-10-8-16(4-5-18-9-10)13(17)12-11(14)3-6-19-12/h3,6,10H,4-5,7-9H2,1-2H3/t10-/m1/s1
InChIKeyABNQOLHKYXBSJP-SNVBAGLBSA-N
MW302.83 g/mol
LogP2.05
Rot. Bonds3

About (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone

(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone (PubChem CID 124749226) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
PubChem CID124749226
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone
SMILESCN(C)C[C@H]1COCCN(C(=O)c2sccc2Cl)C1
InChIInChI=1S/C13H19ClN2O2S/c1-15(2)7-10-8-16(4-5-18-9-10)13(17)12-11(14)3-6-19-12/h3,6,10H,4-5,7-9H2,1-2H3/t10-/m1/s1
InChIKeyABNQOLHKYXBSJP-SNVBAGLBSA-N
XLogP2.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-(3-methylthiophen-2-yl)methanone
CID 91794608
[3-(chloromethyl)pyrrolidin-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 80641541
[2-(1-aminoethyl)morpholin-4-yl]-(3-chlorothiophen-2-yl)methanone
CID 115315137
(5-chloro-2-pyridinyl)-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone;formic acid
CID 154907358
(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone
CID 80641309
(3-chlorothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 80640844
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbothioamide
CID 80644397
(3-chlorothiophen-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300132
(4-chloro-3-methylpiperidin-1-yl)-(3-chlorothiophen-2-yl)methanone
CID 114683220
4-(3-chlorothiophene-2-carbonyl)morpholine-2-carbonitrile
CID 80644121
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 118795623
(3-aminothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61115182

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone (CID 124749226) is (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone is CN(C)C[C@H]1COCCN(C(=O)c2sccc2Cl)C1.
What is the InChIKey of (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone?
The InChIKey is ABNQOLHKYXBSJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-15(2)7-10-8-16(4-5-18-9-10)13(17)12-11(14)3-6-19-12/h3,6,10H,4-5,7-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone?
(3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone has a molecular weight of 302.83 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-[(6R)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124749226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).