(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

C22H26N4O2S — CID 7491528

IUPAC(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c(C#N)c(C)c1C
InChIInChI=1S/C22H26N4O2S/c1-14-15(2)20(13-23)22(24-16(14)3)29-17(4)21(27)25-18-5-7-19(8-6-18)26-9-11-28-12-10-26/h5-8,17H,9-12H2,1-4H3,(H,25,27)/t17-/m0/s1
InChIKeyCQIWXODWGZEIIN-KRWDZBQOSA-N
MW410.54 g/mol
LogP3.83
Rot. Bonds5

About (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 7491528) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID7491528
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1nc(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c(C#N)c(C)c1C
InChIInChI=1S/C22H26N4O2S/c1-14-15(2)20(13-23)22(24-16(14)3)29-17(4)21(27)25-18-5-7-19(8-6-18)26-9-11-28-12-10-26/h5-8,17H,9-12H2,1-4H3,(H,25,27)/t17-/m0/s1
InChIKeyCQIWXODWGZEIIN-KRWDZBQOSA-N
XLogP3.83
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide with MolForge

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Related Compounds

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 43024330
4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide
CID 17445744
(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2125020
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25036410
(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7257254
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 17445606
2-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 60638930
(2R)-N-(5-chloro-2-pyridinyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]propanamide
CID 7491560
(2S)-N-(4-morpholin-4-ylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 7990405
N-(4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17442128
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 40792793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 7491528) is (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1nc(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c(C#N)c(C)c1C.
What is the InChIKey of (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is CQIWXODWGZEIIN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14-15(2)20(13-23)22(24-16(14)3)29-17(4)21(27)25-18-5-7-19(8-6-18)26-9-11-28-12-10-26/h5-8,17H,9-12H2,1-4H3,(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 410.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 7491528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).