ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate

C20H26N4O3S — CID 23850430

IUPACethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C20H26N4O3S/c1-3-27-19(25)17-7-4-5-8-18(17)22-20(26)24-10-6-9-23(11-12-24)13-16-14-28-15(2)21-16/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,26)
InChIKeyCBFHJMRYCIDMKO-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.37
Rot. Bonds5

About ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate

ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate (PubChem CID 23850430) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate
PubChem CID23850430
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nameethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C20H26N4O3S/c1-3-27-19(25)17-7-4-5-8-18(17)22-20(26)24-10-6-9-23(11-12-24)13-16-14-28-15(2)21-16/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,26)
InChIKeyCBFHJMRYCIDMKO-UHFFFAOYSA-N
XLogP3.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate (CID 23850430) is ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCCN(Cc2csc(C)n2)CC1.
What is the InChIKey of ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate?
The InChIKey is CBFHJMRYCIDMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-27-19(25)17-7-4-5-8-18(17)22-20(26)24-10-6-9-23(11-12-24)13-16-14-28-15(2)21-16/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,22,26).
What are the key properties of ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate?
ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate has a molecular weight of 402.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]amino]benzoate is sourced from PubChem (CID 23850430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).