(2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide

C23H26N4O2S — CID 25339313

IUPAC(2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@H](Sc1nccn1Cc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H26N4O2S/c1-18(30-23-24-11-12-27(23)17-19-5-3-2-4-6-19)22(28)25-20-7-9-21(10-8-20)26-13-15-29-16-14-26/h2-12,18H,13-17H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyBCQBLRRNMXAPEI-SFHVURJKSA-N
MW422.55 g/mol
LogP3.89
Rot. Bonds7

About (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 25339313) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID25339313
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESC[C@H](Sc1nccn1Cc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H26N4O2S/c1-18(30-23-24-11-12-27(23)17-19-5-3-2-4-6-19)22(28)25-20-7-9-21(10-8-20)26-13-15-29-16-14-26/h2-12,18H,13-17H2,1H3,(H,25,28)/t18-/m0/s1
InChIKeyBCQBLRRNMXAPEI-SFHVURJKSA-N
XLogP3.89
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzylimidazol-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42883944
(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
(2R)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41156326
(2R)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40792536
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 43024266
(2R)-N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 2474766
(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40785630
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971
2-(1-benzylimidazol-2-yl)sulfanyl-N-(cyclopropylcarbamoyl)propanamide
CID 17408261
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 42974601
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001194
N-(4-morpholin-4-ylphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17427271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (CID 25339313) is (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is C[C@H](Sc1nccn1Cc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is BCQBLRRNMXAPEI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-18(30-23-24-11-12-27(23)17-19-5-3-2-4-6-19)22(28)25-20-7-9-21(10-8-20)26-13-15-29-16-14-26/h2-12,18H,13-17H2,1H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 422.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 25339313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).