(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide

C24H27N3O4S — CID 92667685

IUPAC(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2cc3sccc3n2C)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H27N3O4S/c1-15(16-5-6-20-21(12-16)31-10-9-30-20)25-23(28)17-4-3-8-27(14-17)24(29)19-13-22-18(26(19)2)7-11-32-22/h5-7,11-13,15,17H,3-4,8-10,14H2,1-2H3,(H,25,28)/t15-,17+/m0/s1
InChIKeyWEQSSQRIDWNJOF-DOTOQJQBSA-N
MW453.56 g/mol
LogP3.74
Rot. Bonds4

About (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide

(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide (PubChem CID 92667685) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
PubChem CID92667685
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2cc3sccc3n2C)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H27N3O4S/c1-15(16-5-6-20-21(12-16)31-10-9-30-20)25-23(28)17-4-3-8-27(14-17)24(29)19-13-22-18(26(19)2)7-11-32-22/h5-7,11-13,15,17H,3-4,8-10,14H2,1-2H3,(H,25,28)/t15-,17+/m0/s1
InChIKeyWEQSSQRIDWNJOF-DOTOQJQBSA-N
XLogP3.74
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-butan-2-yl-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
CID 20883463
N-cyclopropyl-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
CID 20883468
(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495072
(3R)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495070
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18143619
ethyl 4-[[1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 5309298
(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 35067743
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 24535126
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119270831
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 131896032
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119688683
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 55923131

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide (CID 92667685) is (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c2cc3sccc3n2C)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide?
The InChIKey is WEQSSQRIDWNJOF-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-15(16-5-6-20-21(12-16)31-10-9-30-20)25-23(28)17-4-3-8-27(14-17)24(29)19-13-22-18(26(19)2)7-11-32-22/h5-7,11-13,15,17H,3-4,8-10,14H2,1-2H3,(H,25,28)/t15-,17+/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide?
(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92667685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).