[(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol

C13H21BrN2OS — CID 91915680

IUPAC[(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol
SMILESCN(C)[C@@H]1CN(Cc2ccc(Br)s2)CC[C@@H]1CO
InChIInChI=1S/C13H21BrN2OS/c1-15(2)12-8-16(6-5-10(12)9-17)7-11-3-4-13(14)18-11/h3-4,10,12,17H,5-9H2,1-2H3/t10-,12-/m1/s1
InChIKeyLKLISGOUZCRADN-ZYHUDNBSSA-N
MW333.30 g/mol
LogP2.26
Rot. Bonds4

About [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol

[(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol (PubChem CID 91915680) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol
PubChem CID91915680
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name[(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol
SMILESCN(C)[C@@H]1CN(Cc2ccc(Br)s2)CC[C@@H]1CO
InChIInChI=1S/C13H21BrN2OS/c1-15(2)12-8-16(6-5-10(12)9-17)7-11-3-4-13(14)18-11/h3-4,10,12,17H,5-9H2,1-2H3/t10-,12-/m1/s1
InChIKeyLKLISGOUZCRADN-ZYHUDNBSSA-N
XLogP2.26
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 55219165
2-[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648359
1-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine
CID 115688536
1-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanol
CID 103656926
1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 112568140
[(3S,4R)-1-[(2-bromophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]methanol
CID 71836795
1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672227
1-[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119922215
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178
N-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetamide
CID 49437929
4-[(5-bromothiophen-2-yl)methyl]-1-ethyl-2-methylpiperazine
CID 63635018
4-[(5-bromothiophen-2-yl)methyl]-6-methyl-1,4-thiazepane
CID 130820270

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol?
The IUPAC name of [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol (CID 91915680) is [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol?
The canonical SMILES for [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol is CN(C)[C@@H]1CN(Cc2ccc(Br)s2)CC[C@@H]1CO.
What is the InChIKey of [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol?
The InChIKey is LKLISGOUZCRADN-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-15(2)12-8-16(6-5-10(12)9-17)7-11-3-4-13(14)18-11/h3-4,10,12,17H,5-9H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol?
[(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol has a molecular weight of 333.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)piperidin-4-yl]methanol is sourced from PubChem (CID 91915680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).