2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C21H22BrN3O2S2 — CID 55946613

IUPAC2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3csc(-c4cc(Br)cs4)n3)CC2)c1
InChIInChI=1S/C21H22BrN3O2S2/c1-27-17-4-2-3-14(9-17)11-25-7-5-16(6-8-25)23-20(26)18-13-29-21(24-18)19-10-15(22)12-28-19/h2-4,9-10,12-13,16H,5-8,11H2,1H3,(H,23,26)
InChIKeyUYGDPFRXGBGKMN-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.04
Rot. Bonds6

About 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 55946613) has the molecular formula C21H22BrN3O2S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID55946613
Molecular FormulaC21H22BrN3O2S2
Molecular Weight492.46 g/mol
Exact Mass491.03
IUPAC Name2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(CN2CCC(NC(=O)c3csc(-c4cc(Br)cs4)n3)CC2)c1
InChIInChI=1S/C21H22BrN3O2S2/c1-27-17-4-2-3-14(9-17)11-25-7-5-16(6-8-25)23-20(26)18-13-29-21(24-18)19-10-15(22)12-28-19/h2-4,9-10,12-13,16H,5-8,11H2,1H3,(H,23,26)
InChIKeyUYGDPFRXGBGKMN-UHFFFAOYSA-N
XLogP5.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 87035940
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 67943148
N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 27673424
6-(3-bromophenoxy)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 55946355
3-iodo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55945445
3-methoxy-N-[1-[[7-(2-oxoethyl)naphthalen-2-yl]methyl]piperidin-4-yl]benzamide
CID 24954776
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 8589988
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,4-dimethylpent-4-enamide
CID 126796768
tert-butyl N-[3-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 55945960
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 18291363
1-(3-chlorophenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 55945200
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-propan-2-ylsulfonylbenzamide
CID 55945588

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 55946613) is 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is COc1cccc(CN2CCC(NC(=O)c3csc(-c4cc(Br)cs4)n3)CC2)c1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UYGDPFRXGBGKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S2/c1-27-17-4-2-3-14(9-17)11-25-7-5-16(6-8-25)23-20(26)18-13-29-21(24-18)19-10-15(22)12-28-19/h2-4,9-10,12-13,16H,5-8,11H2,1H3,(H,23,26).
What are the key properties of 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 492.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 55946613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).