methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate

C20H24N2O5S2 — CID 18558965

IUPACmethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-13-10-14(2)12-22(11-13)29(25,26)16-6-4-15(5-7-16)18(23)21-19-17(8-9-28-19)20(24)27-3/h4-9,13-14H,10-12H2,1-3H3,(H,21,23)
InChIKeyBIHFTLVXDCOJTM-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.45
Rot. Bonds5

About methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate

methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate (PubChem CID 18558965) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
PubChem CID18558965
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Namemethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-13-10-14(2)12-22(11-13)29(25,26)16-6-4-15(5-7-16)18(23)21-19-17(8-9-28-19)20(24)27-3/h4-9,13-14H,10-12H2,1-3H3,(H,21,23)
InChIKeyBIHFTLVXDCOJTM-UHFFFAOYSA-N
XLogP3.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanothiophen-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7164210
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 5207549
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 2358996
N-methyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxamide
CID 16815510
N-methyl-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxamide
CID 7167237
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 75815245
ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42100761
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
methyl 2-[[4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 55811789
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 124837249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate (CID 18558965) is methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1.
What is the InChIKey of methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
The InChIKey is BIHFTLVXDCOJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-13-10-14(2)12-22(11-13)29(25,26)16-6-4-15(5-7-16)18(23)21-19-17(8-9-28-19)20(24)27-3/h4-9,13-14H,10-12H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate?
methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 18558965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).