2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide

C20H30BrN3OS — CID 86951898

IUPAC2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
SMILESCC(C)N1CCC(NC(=O)CN(C)C2CCSc3ccc(Br)cc32)CC1
InChIInChI=1S/C20H30BrN3OS/c1-14(2)24-9-6-16(7-10-24)22-20(25)13-23(3)18-8-11-26-19-5-4-15(21)12-17(18)19/h4-5,12,14,16,18H,6-11,13H2,1-3H3,(H,22,25)
InChIKeyUZFKXZHEAGOTBI-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.91
Rot. Bonds5

About 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide

2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide (PubChem CID 86951898) has the molecular formula C20H30BrN3OS and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
PubChem CID86951898
Molecular FormulaC20H30BrN3OS
Molecular Weight440.45 g/mol
Exact Mass439.13
IUPAC Name2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
SMILESCC(C)N1CCC(NC(=O)CN(C)C2CCSc3ccc(Br)cc32)CC1
InChIInChI=1S/C20H30BrN3OS/c1-14(2)24-9-6-16(7-10-24)22-20(25)13-23(3)18-8-11-26-19-5-4-15(21)12-17(18)19/h4-5,12,14,16,18H,6-11,13H2,1-3H3,(H,22,25)
InChIKeyUZFKXZHEAGOTBI-UHFFFAOYSA-N
XLogP3.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid
CID 119135421
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid
CID 124686168
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
CID 94825241
1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine
CID 120848280
6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 119931431
(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 97159021
(2R)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906916
(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride
CID 120792249
6-bromo-N-(1-propan-2-ylpiperidin-4-yl)pyridine-3-carboxamide
CID 66462526
2-chloro-N-(1-propan-2-ylpiperidin-4-yl)acetamide;hydrochloride
CID 54593359
N-(1-propan-2-ylpiperidin-4-yl)-3-thiophen-2-ylpropanamide
CID 110751959
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-propan-2-ylpiperidin-4-amine
CID 43230782

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide (CID 86951898) is 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide is CC(C)N1CCC(NC(=O)CN(C)C2CCSc3ccc(Br)cc32)CC1.
What is the InChIKey of 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide?
The InChIKey is UZFKXZHEAGOTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3OS/c1-14(2)24-9-6-16(7-10-24)22-20(25)13-23(3)18-8-11-26-19-5-4-15(21)12-17(18)19/h4-5,12,14,16,18H,6-11,13H2,1-3H3,(H,22,25).
What are the key properties of 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide?
2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide has a molecular weight of 440.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide is sourced from PubChem (CID 86951898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).