N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H21N3O4S — CID 2991745

IUPACN-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCC2
InChIInChI=1S/C23H21N3O4S/c27-21(18-13-29-16-7-1-2-8-17(16)30-18)26-23-20(15-6-3-9-19(15)31-23)22(28)25-12-14-5-4-10-24-11-14/h1-2,4-5,7-8,10-11,18H,3,6,9,12-13H2,(H,25,28)(H,26,27)
InChIKeyPGYSIESHTQVFOB-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.34
Rot. Bonds5

About N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2991745) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2991745
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCC2
InChIInChI=1S/C23H21N3O4S/c27-21(18-13-29-16-7-1-2-8-17(16)30-18)26-23-20(15-6-3-9-19(15)31-23)22(28)25-12-14-5-4-10-24-11-14/h1-2,4-5,7-8,10-11,18H,3,6,9,12-13H2,(H,25,28)(H,26,27)
InChIKeyPGYSIESHTQVFOB-UHFFFAOYSA-N
XLogP3.34
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1280428
N-[3-(furan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2924163
(3S)-N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7195558
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8017115
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
methyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3396453
(1R,2S,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28977514
(1S,2R,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100742095
2-[[2-(2-methylphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 17012687
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333014
2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3351011

Frequently Asked Questions

What is the IUPAC name of N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2991745) is N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1cccnc1)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCC2.
What is the InChIKey of N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PGYSIESHTQVFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-21(18-13-29-16-7-1-2-8-17(16)30-18)26-23-20(15-6-3-9-19(15)31-23)22(28)25-12-14-5-4-10-24-11-14/h1-2,4-5,7-8,10-11,18H,3,6,9,12-13H2,(H,25,28)(H,26,27).
What are the key properties of N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2991745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).