4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride

C17H26BrClN2OS — CID 119625072

IUPAC4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCCc1ccc(Br)s1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C17H25BrN2OS.ClH/c18-16-7-6-15(22-16)2-1-3-17(21)20-10-8-14(9-11-20)19-12-13-4-5-13;/h6-7,13-14,19H,1-5,8-12H2;1H
InChIKeySGVGYMWMLVPOLD-UHFFFAOYSA-N
MW421.83 g/mol
LogP4.25
Rot. Bonds7

About 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride

4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119625072) has the molecular formula C17H26BrClN2OS and a molecular weight of 421.83 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119625072
Molecular FormulaC17H26BrClN2OS
Molecular Weight421.83 g/mol
Exact Mass420.06
IUPAC Name4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCl.O=C(CCCc1ccc(Br)s1)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C17H25BrN2OS.ClH/c18-16-7-6-15(22-16)2-1-3-17(21)20-10-8-14(9-11-20)19-12-13-4-5-13;/h6-7,13-14,19H,1-5,8-12H2;1H
InChIKeySGVGYMWMLVPOLD-UHFFFAOYSA-N
XLogP4.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119622425
N-benzyl-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-4-carboxamide
CID 24516071
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone;hydrochloride
CID 119622352
3-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119623707
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119622312
3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 124701500
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride
CID 119622930
2-(4-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623627
methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate
CID 79835990
4-[2-(5-bromothiophen-2-yl)ethylamino]-N,N-dimethylpiperidine-1-carboxamide
CID 103912761
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
CID 119623857

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride (CID 119625072) is 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride is Cl.O=C(CCCc1ccc(Br)s1)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is SGVGYMWMLVPOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2OS.ClH/c18-16-7-6-15(22-16)2-1-3-17(21)20-10-8-14(9-11-20)19-12-13-4-5-13;/h6-7,13-14,19H,1-5,8-12H2;1H.
What are the key properties of 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride?
4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 421.83 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119625072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).