2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide

C20H22N5O2S+ — CID 163556947

IUPAC2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2cc[nH+]cc2)sc1Nc1cccc(CN2CCOCC2)n1
InChIInChI=1S/C20H21N5O2S/c21-19(26)16-12-17(14-4-6-22-7-5-14)28-20(16)24-18-3-1-2-15(23-18)13-25-8-10-27-11-9-25/h1-7,12H,8-11,13H2,(H2,21,26)(H,23,24)/p+1
InChIKeyFNWNUKZTPIQCKI-UHFFFAOYSA-O
MW396.50 g/mol
LogP2.30
Rot. Bonds6

About 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide

2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide (PubChem CID 163556947) has the molecular formula C20H22N5O2S+ and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide
PubChem CID163556947
Molecular FormulaC20H22N5O2S+
Molecular Weight396.50 g/mol
Exact Mass396.15
IUPAC Name2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide
SMILESNC(=O)c1cc(-c2cc[nH+]cc2)sc1Nc1cccc(CN2CCOCC2)n1
InChIInChI=1S/C20H21N5O2S/c21-19(26)16-12-17(14-4-6-22-7-5-14)28-20(16)24-18-3-1-2-15(23-18)13-25-8-10-27-11-9-25/h1-7,12H,8-11,13H2,(H2,21,26)(H,23,24)/p+1
InChIKeyFNWNUKZTPIQCKI-UHFFFAOYSA-O
XLogP2.30
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide?
The IUPAC name of 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide (CID 163556947) is 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide?
The canonical SMILES for 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide is NC(=O)c1cc(-c2cc[nH+]cc2)sc1Nc1cccc(CN2CCOCC2)n1.
What is the InChIKey of 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide?
The InChIKey is FNWNUKZTPIQCKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5O2S/c21-19(26)16-12-17(14-4-6-22-7-5-14)28-20(16)24-18-3-1-2-15(23-18)13-25-8-10-27-11-9-25/h1-7,12H,8-11,13H2,(H2,21,26)(H,23,24)/p+1.
What are the key properties of 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide?
2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-5-pyridin-1-ium-4-ylthiophene-3-carboxamide is sourced from PubChem (CID 163556947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).