rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide

C24H21N5O3S — CID 66631434

IUPAC3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]benzamide
SMILESCC(C1=CC(=CC=C1)C(=O)N)SC2=C(C(=C(C(=N2)N)C#N)C3=CC=C(C=C3)OCCO)C#N
InChIInChI=1S/C24H21N5O3S/c1-14(16-3-2-4-17(11-16)23(28)31)33-24-20(13-26)21(19(12-25)22(27)29-24)15-5-7-18(8-6-15)32-10-9-30/h2-8,11,14,30H,9-10H2,1H3,(H2,27,29)(H2,28,31)
InChIKeyPRQHDJVUYYXVOP-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.00
Rot. Bonds8

About rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide

rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide (PubChem CID 66631434) has the molecular formula C24H21N5O3S and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Namerac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide
PubChem CID66631434
Molecular FormulaC24H21N5O3S
Molecular Weight459.50 g/mol
Exact Mass459.14
IUPAC Name3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]benzamide
SMILESCC(C1=CC(=CC=C1)C(=O)N)SC2=C(C(=C(C(=N2)N)C#N)C3=CC=C(C=C3)OCCO)C#N
InChIInChI=1S/C24H21N5O3S/c1-14(16-3-2-4-17(11-16)23(28)31)33-24-20(13-26)21(19(12-25)22(27)29-24)15-5-7-18(8-6-15)32-10-9-30/h2-8,11,14,30H,9-10H2,1H3,(H2,27,29)(H2,28,31)
InChIKeyPRQHDJVUYYXVOP-UHFFFAOYSA-N
XLogP3.00
TPSA184.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity756

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-((6-Amino-3,5-dicyano-4-(4-(cyclopropylmethoxy)phenyl)-2-pyridinyl)thio)acetamide
CID 11717831
Methyl 3-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanylmethyl]benzoate
CID 139030524
2-Amino-4-(furan-2-yl)-6-[[3-(hydroxymethyl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 155554464
2-Amino-4-(2-furyl)-6-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3,5-dicarbonitrile
CID 571407
2-Amino-6-benzylsulfanyl-4-(furan-2-yl)pyridine-3,5-dicarbonitrile
CID 747881
2-{[6-Amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl]sulfanyl}acetamide
CID 1899510
2-Amino-6-(2-hydroxy-ethylsulfanyl)-4-(4-methoxy-phenyl)-pyridine-3,5-dicarbonitrile
CID 11255849
2-[[6-Amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 58739995
2-[[6-Amino-3,5-dicyano-4-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 143294251
rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-N-methylbenzenecarboxamide
CID 56592092
3-[({3,5-Dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridin-2-yl}-sulfanyl)methyl]-N-methylbenzenecarboxamide
CID 66631463
3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-yl-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
CID 66631991

Frequently Asked Questions

What is the IUPAC name of rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide?
The IUPAC name of rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide (CID 66631434) is 3-[1-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanyl]ethyl]benzamide.
What is the SMILES notation for rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide?
The canonical SMILES for rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide is CC(C1=CC(=CC=C1)C(=O)N)SC2=C(C(=C(C(=N2)N)C#N)C3=CC=C(C=C3)OCCO)C#N.
What is the InChIKey of rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide?
The InChIKey is PRQHDJVUYYXVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-14(16-3-2-4-17(11-16)23(28)31)33-24-20(13-26)21(19(12-25)22(27)29-24)15-5-7-18(8-6-15)32-10-9-30/h2-8,11,14,30H,9-10H2,1H3,(H2,27,29)(H2,28,31).
What are the key properties of rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide?
rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide has a molecular weight of 459.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide is sourced from PubChem (CID 66631434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).