(3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide

C20H22N4O2S — CID 29430333

IUPAC(3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@H](CC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1)c1cccs1
InChIInChI=1S/C20H22N4O2S/c1-14(16-5-7-17(8-6-16)24-10-9-21-13-24)22-20(26)12-18(23-15(2)25)19-4-3-11-27-19/h3-11,13-14,18H,12H2,1-2H3,(H,22,26)(H,23,25)/t14-,18-/m1/s1
InChIKeyYEISQOFMRPREJP-RDTXWAMCSA-N
MW382.49 g/mol
LogP3.38
Rot. Bonds7

About (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide

(3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide (PubChem CID 29430333) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide
PubChem CID29430333
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@H](CC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1)c1cccs1
InChIInChI=1S/C20H22N4O2S/c1-14(16-5-7-17(8-6-16)24-10-9-21-13-24)22-20(26)12-18(23-15(2)25)19-4-3-11-27-19/h3-11,13-14,18H,12H2,1-2H3,(H,22,26)(H,23,25)/t14-,18-/m1/s1
InChIKeyYEISQOFMRPREJP-RDTXWAMCSA-N
XLogP3.38
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 42010956
N-[1-(4-imidazol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 4787429
N-[(1S)-3-[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082924
N-[(1R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082928
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
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N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 42917645
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 17469446
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
N-[1-(4-imidazol-1-ylphenyl)ethyl]-3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 17471969
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
2-imidazo[2,1-b][1,3]thiazol-6-yl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide (CID 29430333) is (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide is CC(=O)N[C@H](CC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1)c1cccs1.
What is the InChIKey of (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is YEISQOFMRPREJP-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14(16-5-7-17(8-6-16)24-10-9-21-13-24)22-20(26)12-18(23-15(2)25)19-4-3-11-27-19/h3-11,13-14,18H,12H2,1-2H3,(H,22,26)(H,23,25)/t14-,18-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide?
(3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 382.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 29430333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).