3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide

C24H21N5O3S — CID 66631775

IUPAC3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide
SMILESN#Cc1c(NC[C@@H](O)CO)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3S/c25-10-19-21(16-6-2-1-3-7-16)20(11-26)24(29-23(19)28-12-18(31)13-30)33-14-15-5-4-8-17(9-15)22(27)32/h1-9,18,30-31H,12-14H2,(H2,27,32)(H,28,29)/t18-/m1/s1
InChIKeyNXTIBIHGJTZXGE-GOSISDBHSA-N
MW459.53 g/mol
LogP2.65
Rot. Bonds9

About 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide

3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide (PubChem CID 66631775) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide
PubChem CID66631775
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide
SMILESN#Cc1c(NC[C@@H](O)CO)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3S/c25-10-19-21(16-6-2-1-3-7-16)20(11-26)24(29-23(19)28-12-18(31)13-30)33-14-15-5-4-8-17(9-15)22(27)32/h1-9,18,30-31H,12-14H2,(H2,27,32)(H,28,29)/t18-/m1/s1
InChIKeyNXTIBIHGJTZXGE-GOSISDBHSA-N
XLogP2.65
TPSA156.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide with MolForge

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Related Compounds

3-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-aminoethyl)benzamide
CID 66633776
3-({[6-Amino-3,5-dicyano-4-(4-fluorophenyl)pyridin-2-yl]sulfanyl}methyl)-N-[(2R)-2,3-dihydroxypropyl]benzenecarboxamide
CID 68602346
4-[[3,5-dicyano-6-[[(2S)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68613195
3-[(6-Amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzamide
CID 68615669
3-[(3,5-dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]-N-(2-hydroxyethyl)benzamide
CID 56592179
US10975056, Example 429
CID 132232732
US10975056, Example 428
CID 132232768
US10975056, Example 425
CID 132232902
US10975056, Example 427
CID 132232909
US10975056, Example 682
CID 132233318
US10975056, Example 674
CID 132233437
US10975056, Example 430
CID 132233439

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide?
The IUPAC name of 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide (CID 66631775) is 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide?
The canonical SMILES for 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide is N#Cc1c(NC[C@@H](O)CO)nc(SCc2cccc(C(N)=O)c2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide?
The InChIKey is NXTIBIHGJTZXGE-GOSISDBHSA-N. The full InChI is InChI=1S/C24H21N5O3S/c25-10-19-21(16-6-2-1-3-7-16)20(11-26)24(29-23(19)28-12-18(31)13-30)33-14-15-5-4-8-17(9-15)22(27)32/h1-9,18,30-31H,12-14H2,(H2,27,32)(H,28,29)/t18-/m1/s1.
What are the key properties of 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide?
3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide has a molecular weight of 459.53 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dicyano-6-[[(2R)-2,3-dihydroxypropyl]amino]-4-phenyl-2-pyridinyl]sulfanylmethyl]benzamide is sourced from PubChem (CID 66631775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).