[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C19H21N3O6S2 — CID 16521918

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H21N3O6S2/c20-17(24)15-7-10-29-18(15)21-16(23)12-28-19(25)13-5-4-6-14(11-13)30(26,27)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9,12H2,(H2,20,24)(H,21,23)
InChIKeyDUIFZTKUHOZKRY-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.82
Rot. Bonds7

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 16521918) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID16521918
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H21N3O6S2/c20-17(24)15-7-10-29-18(15)21-16(23)12-28-19(25)13-5-4-6-14(11-13)30(26,27)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9,12H2,(H2,20,24)(H,21,23)
InChIKeyDUIFZTKUHOZKRY-UHFFFAOYSA-N
XLogP1.82
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4853662
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 43015171
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 16521918) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is NC(=O)c1ccsc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is DUIFZTKUHOZKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c20-17(24)15-7-10-29-18(15)21-16(23)12-28-19(25)13-5-4-6-14(11-13)30(26,27)22-8-2-1-3-9-22/h4-7,10-11H,1-3,8-9,12H2,(H2,20,24)(H,21,23).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 451.53 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16521918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).