(2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C20H23N5O3S — CID 25350232

IUPAC(2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)no1
InChIInChI=1S/C20H23N5O3S/c1-13-10-18(24-28-13)23-20(27)15(3)29-11-19(26)22-14(2)16-4-6-17(7-5-16)25-9-8-21-12-25/h4-10,12,14-15H,11H2,1-3H3,(H,22,26)(H,23,24,27)/t14-,15-/m1/s1
InChIKeyQYPDNAMEMJLLNN-HUUCEWRRSA-N
MW413.50 g/mol
LogP3.11
Rot. Bonds8

About (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 25350232) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID25350232
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name(2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)no1
InChIInChI=1S/C20H23N5O3S/c1-13-10-18(24-28-13)23-20(27)15(3)29-11-19(26)22-14(2)16-4-6-17(7-5-16)25-9-8-21-12-25/h4-10,12,14-15H,11H2,1-3H3,(H,22,26)(H,23,24,27)/t14-,15-/m1/s1
InChIKeyQYPDNAMEMJLLNN-HUUCEWRRSA-N
XLogP3.11
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide with MolForge

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Related Compounds

N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 34632388
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 25346414
2-[2-[1-(3-acetamidophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46580526
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 40713174
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 7733721
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]amino]ethyl]sulfanylacetamide
CID 36612644
(2S)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25324931
(2R)-2-[2-[[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 25324930
(2R)-2-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9478004
2-[2-(ethoxyamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47129265
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-naphthalen-2-ylacetamide
CID 43003584

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 25350232) is (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)no1.
What is the InChIKey of (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is QYPDNAMEMJLLNN-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-10-18(24-28-13)23-20(27)15(3)29-11-19(26)22-14(2)16-4-6-17(7-5-16)25-9-8-21-12-25/h4-10,12,14-15H,11H2,1-3H3,(H,22,26)(H,23,24,27)/t14-,15-/m1/s1.
What are the key properties of (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 25350232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).