N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide

C21H22N4O3S — CID 3352343

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1csc(C(N)Cc2ccccc2)n1
InChIInChI=1S/C21H22N4O3S/c22-16(10-13-4-2-1-3-5-13)21-25-18(12-29-21)20(28)24-17(19(23)27)11-14-6-8-15(26)9-7-14/h1-9,12,16-17,26H,10-11,22H2,(H2,23,27)(H,24,28)
InChIKeyNKSZUWZOWFKIFL-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.92
Rot. Bonds8

About N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3352343) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID3352343
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1csc(C(N)Cc2ccccc2)n1
InChIInChI=1S/C21H22N4O3S/c22-16(10-13-4-2-1-3-5-13)21-25-18(12-29-21)20(28)24-17(19(23)27)11-14-6-8-15(26)9-7-14/h1-9,12,16-17,26H,10-11,22H2,(H2,23,27)(H,24,28)
InChIKeyNKSZUWZOWFKIFL-UHFFFAOYSA-N
XLogP1.92
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-3-oxopropyl)-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3826839
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-(1-amino-2-phenylethyl)-N-(3-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 3801274
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724
[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 3813109
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 131889440
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylsulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71359451
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 5102476
methyl 2-[[2-(1-amino-3-methylbutyl)-1,3-thiazole-4-carbonyl]amino]-3-benzylsulfanylpropanoate
CID 3796847
2-(1-amino-2-methylpropyl)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-4-carboxamide
CID 3836314
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,6-naphthyridine-2-carboxamide
CID 16730972

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 3352343) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide is NC(=O)C(Cc1ccc(O)cc1)NC(=O)c1csc(C(N)Cc2ccccc2)n1.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NKSZUWZOWFKIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c22-16(10-13-4-2-1-3-5-13)21-25-18(12-29-21)20(28)24-17(19(23)27)11-14-6-8-15(26)9-7-14/h1-9,12,16-17,26H,10-11,22H2,(H2,23,27)(H,24,28).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(1-amino-2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3352343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).