(2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide

C17H22BrN3O2S — CID 95784900

IUPAC(2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOCCN(Cc1cccnc1)C(=O)[C@H](c1cc(Br)cs1)N(C)C
InChIInChI=1S/C17H22BrN3O2S/c1-20(2)16(15-9-14(18)12-24-15)17(22)21(7-8-23-3)11-13-5-4-6-19-10-13/h4-6,9-10,12,16H,7-8,11H2,1-3H3/t16-/m0/s1
InChIKeyBJXTYQNQUKSSNM-INIZCTEOSA-N
MW412.35 g/mol
LogP3.18
Rot. Bonds8

About (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide

(2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 95784900) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID95784900
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC Name(2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOCCN(Cc1cccnc1)C(=O)[C@H](c1cc(Br)cs1)N(C)C
InChIInChI=1S/C17H22BrN3O2S/c1-20(2)16(15-9-14(18)12-24-15)17(22)21(7-8-23-3)11-13-5-4-6-19-10-13/h4-6,9-10,12,16H,7-8,11H2,1-3H3/t16-/m0/s1
InChIKeyBJXTYQNQUKSSNM-INIZCTEOSA-N
XLogP3.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-methoxyethyl)-2-pyrazol-1-yl-N-(pyridin-3-ylmethyl)propanamide
CID 124505741
2-bromo-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 107904634
methyl 3-[[2-methoxyethyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-methylbenzoate
CID 118781930
N-benzyl-N-(2-methoxyethyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 99152320
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 124756503
(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(2-methylpropyl)-N-(pyridin-3-ylmethyl)acetamide
CID 126428469
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 125180022
4-methoxy-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 87010748
2-(4-bromophenyl)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-sulfonamide
CID 56513116
3-amino-N-[2-(dimethylamino)ethyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62670710
(2S,3S)-2-amino-N-[2-(dimethylamino)ethyl]-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 61162699
N-(2-methoxyethyl)-4-[(3S)-piperidin-3-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 97200779

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide (CID 95784900) is (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide is COCCN(Cc1cccnc1)C(=O)[C@H](c1cc(Br)cs1)N(C)C.
What is the InChIKey of (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is BJXTYQNQUKSSNM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22BrN3O2S/c1-20(2)16(15-9-14(18)12-24-15)17(22)21(7-8-23-3)11-13-5-4-6-19-10-13/h4-6,9-10,12,16H,7-8,11H2,1-3H3/t16-/m0/s1.
What are the key properties of (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide?
(2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 412.35 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromothiophen-2-yl)-2-(dimethylamino)-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 95784900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).