[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate

C22H21N5O3S — CID 30393503

IUPAC[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3csc(CC(=O)NCc4ccccc4)n3)ccc21
InChIInChI=1S/C22H21N5O3S/c1-2-27-19-9-8-16(10-18(19)25-26-27)22(29)30-13-17-14-31-21(24-17)11-20(28)23-12-15-6-4-3-5-7-15/h3-10,14H,2,11-13H2,1H3,(H,23,28)
InChIKeyALEZWVPNUHHLGE-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.12
Rot. Bonds8

About [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate

[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate (PubChem CID 30393503) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate
PubChem CID30393503
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3csc(CC(=O)NCc4ccccc4)n3)ccc21
InChIInChI=1S/C22H21N5O3S/c1-2-27-19-9-8-16(10-18(19)25-26-27)22(29)30-13-17-14-31-21(24-17)11-20(28)23-12-15-6-4-3-5-7-15/h3-10,14H,2,11-13H2,1H3,(H,23,28)
InChIKeyALEZWVPNUHHLGE-UHFFFAOYSA-N
XLogP3.12
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1-Ethylbenzotriazol-5-yl)methyl 2-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]acetate
CID 153232508
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806075
Methyl 4-pyrrolidin-1-yl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 133809139
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide
CID 136566251
(1-Methylbenzotriazol-5-yl)methyl 2-[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]acetate
CID 158285246
ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
CID 1152419
Ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
CID 3178157
Ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclopentylamino)-2-oxo-1-thiophen-3-ylethyl]amino]benzoate
CID 3198135
Ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
CID 3198676
Methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
CID 3198677
Ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
CID 3198678
Methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
CID 3198908

Frequently Asked Questions

What is the IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate (CID 30393503) is [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCc3csc(CC(=O)NCc4ccccc4)n3)ccc21.
What is the InChIKey of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is ALEZWVPNUHHLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-2-27-19-9-8-16(10-18(19)25-26-27)22(29)30-13-17-14-31-21(24-17)11-20(28)23-12-15-6-4-3-5-7-15/h3-10,14H,2,11-13H2,1H3,(H,23,28).
What are the key properties of [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 30393503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).