2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide

C26H26N4O4S2 — CID 25138054

IUPAC2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(Oc2ccc(OC)cc2)c(C(=O)NCc2csc(-c3cccs3)n2)c1
InChIInChI=1S/C26H26N4O4S2/c1-16(27-2)24(31)29-17-6-11-22(34-20-9-7-19(33-3)8-10-20)21(13-17)25(32)28-14-18-15-36-26(30-18)23-5-4-12-35-23/h4-13,15-16,27H,14H2,1-3H3,(H,28,32)(H,29,31)/t16-/m0/s1
InChIKeyJRGQZQQTSQNVKL-INIZCTEOSA-N
MW522.65 g/mol
LogP5.15
Rot. Bonds10

About 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide

2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 25138054) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID25138054
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC Name2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCN[C@@H](C)C(=O)Nc1ccc(Oc2ccc(OC)cc2)c(C(=O)NCc2csc(-c3cccs3)n2)c1
InChIInChI=1S/C26H26N4O4S2/c1-16(27-2)24(31)29-17-6-11-22(34-20-9-7-19(33-3)8-10-20)21(13-17)25(32)28-14-18-15-36-26(30-18)23-5-4-12-35-23/h4-13,15-16,27H,14H2,1-3H3,(H,28,32)(H,29,31)/t16-/m0/s1
InChIKeyJRGQZQQTSQNVKL-INIZCTEOSA-N
XLogP5.15
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[(2S)-2-aminopropanoyl]amino]-2-(4-methoxyphenoxy)-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 25150518
2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 25150695
N-(3,5-dimethoxyphenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 9441109
methyl 2-chloro-5-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 38237310
(5S)-3-[(4-methoxyphenyl)methyl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42499385
N-[(4-propan-2-yloxyphenyl)methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 134021506
(2,5-dimethoxyphenyl)methyl 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 39966951
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27774898
4-methyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 2738819
3,4,5-trimethoxy-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 23613096
N-[(3,4-dimethoxyphenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 9403922
N-(3-acetamido-4-methoxyphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 33311200

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide (CID 25138054) is 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide is CN[C@@H](C)C(=O)Nc1ccc(Oc2ccc(OC)cc2)c(C(=O)NCc2csc(-c3cccs3)n2)c1.
What is the InChIKey of 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is JRGQZQQTSQNVKL-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-16(27-2)24(31)29-17-6-11-22(34-20-9-7-19(33-3)8-10-20)21(13-17)25(32)28-14-18-15-36-26(30-18)23-5-4-12-35-23/h4-13,15-16,27H,14H2,1-3H3,(H,28,32)(H,29,31)/t16-/m0/s1.
What are the key properties of 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide?
2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 522.65 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 25138054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).