4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide

C26H24N4O3S — CID 5272605

IUPAC4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESNc1nc(-c2ccc(C(=O)NCC(=O)N(Cc3ccccc3)Cc3ccccc3O)cc2)cs1
InChIInChI=1S/C26H24N4O3S/c27-26-29-22(17-34-26)19-10-12-20(13-11-19)25(33)28-14-24(32)30(15-18-6-2-1-3-7-18)16-21-8-4-5-9-23(21)31/h1-13,17,31H,14-16H2,(H2,27,29)(H,28,33)
InChIKeyMHUPQZWEBQWKLN-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.06
Rot. Bonds8

About 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide

4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 5272605) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID5272605
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide
SMILESNc1nc(-c2ccc(C(=O)NCC(=O)N(Cc3ccccc3)Cc3ccccc3O)cc2)cs1
InChIInChI=1S/C26H24N4O3S/c27-26-29-22(17-34-26)19-10-12-20(13-11-19)25(33)28-14-24(32)30(15-18-6-2-1-3-7-18)16-21-8-4-5-9-23(21)31/h1-13,17,31H,14-16H2,(H2,27,29)(H,28,33)
InChIKeyMHUPQZWEBQWKLN-UHFFFAOYSA-N
XLogP4.06
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 5272594
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzyl-2,6-dimethylbenzamide
CID 5272312
tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate
CID 5272472
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzylcyclopentanecarboxamide
CID 5272322
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
CID 11763985
2-[[4-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]benzoyl]amino]acetic acid
CID 19041001
4-(2-amino-1,3-thiazol-4-yl)-N-tert-butylbenzamide
CID 87581411
N-[2-[4-(2-amino-1,3-thiazol-4-yl)-N-methylanilino]-2-oxoethyl]-N-benzylcyclohexanecarboxamide
CID 5272247
3-[[4-[[benzyl-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23936711
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide (CID 5272605) is 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide is Nc1nc(-c2ccc(C(=O)NCC(=O)N(Cc3ccccc3)Cc3ccccc3O)cc2)cs1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is MHUPQZWEBQWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c27-26-29-22(17-34-26)19-10-12-20(13-11-19)25(33)28-14-24(32)30(15-18-6-2-1-3-7-18)16-21-8-4-5-9-23(21)31/h1-13,17,31H,14-16H2,(H2,27,29)(H,28,33).
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide?
4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 472.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 5272605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).