(3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

C19H27N3O3S3 — CID 35060642

IUPAC(3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@@H](c3cccs3)N(C)C)C2)s1
InChIInChI=1S/C19H27N3O3S3/c1-14-8-9-18(27-14)28(24,25)22-10-4-6-15(13-22)19(23)20-12-16(21(2)3)17-7-5-11-26-17/h5,7-9,11,15-16H,4,6,10,12-13H2,1-3H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyIREXXJYXJUZGEI-HOTGVXAUSA-N
MW441.64 g/mol
LogP2.94
Rot. Bonds7

About (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 35060642) has the molecular formula C19H27N3O3S3 and a molecular weight of 441.64 g/mol. Its IUPAC name is (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID35060642
Molecular FormulaC19H27N3O3S3
Molecular Weight441.64 g/mol
Exact Mass441.12
IUPAC Name(3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@@H](c3cccs3)N(C)C)C2)s1
InChIInChI=1S/C19H27N3O3S3/c1-14-8-9-18(27-14)28(24,25)22-10-4-6-15(13-22)19(23)20-12-16(21(2)3)17-7-5-11-26-17/h5,7-9,11,15-16H,4,6,10,12-13H2,1-3H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyIREXXJYXJUZGEI-HOTGVXAUSA-N
XLogP2.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 35060631
N-(3-amino-2-methylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119996944
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 4808890
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119250310
N-[2-(ethylamino)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119509213
N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55656566
ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558739
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 120946839
1-(5-methylthiophen-2-yl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 46521915
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 35060642) is (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC[C@@H](c3cccs3)N(C)C)C2)s1.
What is the InChIKey of (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is IREXXJYXJUZGEI-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3O3S3/c1-14-8-9-18(27-14)28(24,25)22-10-4-6-15(13-22)19(23)20-12-16(21(2)3)17-7-5-11-26-17/h5,7-9,11,15-16H,4,6,10,12-13H2,1-3H3,(H,20,23)/t15-,16-/m0/s1.
What are the key properties of (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 441.64 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 35060642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).