2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide

C26H26N4O4S — CID 26006845

IUPAC2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H26N4O4S/c31-24(28-19-8-9-22-23(13-19)34-17-33-22)16-35-26-21(7-4-11-27-26)25(32)29-20-10-12-30(15-20)14-18-5-2-1-3-6-18/h1-9,11,13,20H,10,12,14-17H2,(H,28,31)(H,29,32)/t20-/m0/s1
InChIKeyQYIITOPZTNEDHC-FQEVSTJZSA-N
MW490.59 g/mol
LogP3.55
Rot. Bonds8

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 26006845) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID26006845
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C26H26N4O4S/c31-24(28-19-8-9-22-23(13-19)34-17-33-22)16-35-26-21(7-4-11-27-26)25(32)29-20-10-12-30(15-20)14-18-5-2-1-3-6-18/h1-9,11,13,20H,10,12,14-17H2,(H,28,31)(H,29,32)/t20-/m0/s1
InChIKeyQYIITOPZTNEDHC-FQEVSTJZSA-N
XLogP3.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide (CID 26006845) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide is O=C(CSc1ncccc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is QYIITOPZTNEDHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N4O4S/c31-24(28-19-8-9-22-23(13-19)34-17-33-22)16-35-26-21(7-4-11-27-26)25(32)29-20-10-12-30(15-20)14-18-5-2-1-3-6-18/h1-9,11,13,20H,10,12,14-17H2,(H,28,31)(H,29,32)/t20-/m0/s1.
What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide?
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[(3S)-1-benzylpyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 26006845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).