(2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide

C18H22BrN3O3S2 — CID 95113655

IUPAC(2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H22BrN3O3S2/c1-13(18(23)21-12-15-4-2-3-9-20-15)14-7-10-22(11-8-14)27(24,25)17-6-5-16(19)26-17/h2-6,9,13-14H,7-8,10-12H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyZWUBWAYDBBCTPN-ZDUSSCGKSA-N
MW472.43 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide

(2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 95113655) has the molecular formula C18H22BrN3O3S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID95113655
Molecular FormulaC18H22BrN3O3S2
Molecular Weight472.43 g/mol
Exact Mass471.03
IUPAC Name(2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESC[C@H](C(=O)NCc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H22BrN3O3S2/c1-13(18(23)21-12-15-4-2-3-9-20-15)14-7-10-22(11-8-14)27(24,25)17-6-5-16(19)26-17/h2-6,9,13-14H,7-8,10-12H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyZWUBWAYDBBCTPN-ZDUSSCGKSA-N
XLogP3.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95088984
1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylethanamine
CID 63855243
(3S)-1-(5-bromothiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 30376778
1-(5-bromothiophen-2-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 51143852
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53119096
N-(pyridin-3-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 53118880
(2S)-N-(pyridin-3-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088658
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 95088825
2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 95088956
1-(benzenesulfonyl)-N-[(2R)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]piperidine-4-carboxamide
CID 124651196
1-(5-bromothiophen-2-yl)sulfonyl-N-(1-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 24645564
(2R)-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 95113552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 95113655) is (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide is C[C@H](C(=O)NCc1ccccn1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is ZWUBWAYDBBCTPN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22BrN3O3S2/c1-13(18(23)21-12-15-4-2-3-9-20-15)14-7-10-22(11-8-14)27(24,25)17-6-5-16(19)26-17/h2-6,9,13-14H,7-8,10-12H2,1H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide?
(2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 472.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 95113655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).