4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide

C16H26N4O3S — CID 119044446

IUPAC4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESCOCCN1CCCN(C(=O)NCC(C)c2ncc(C)s2)CC1=O
InChIInChI=1S/C16H26N4O3S/c1-12(15-17-10-13(2)24-15)9-18-16(22)20-6-4-5-19(7-8-23-3)14(21)11-20/h10,12H,4-9,11H2,1-3H3,(H,18,22)
InChIKeyACVBTEKUJSKMMA-UHFFFAOYSA-N
MW354.48 g/mol
LogP1.45
Rot. Bonds6

About 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide

4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide (PubChem CID 119044446) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide
PubChem CID119044446
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide
SMILESCOCCN1CCCN(C(=O)NCC(C)c2ncc(C)s2)CC1=O
InChIInChI=1S/C16H26N4O3S/c1-12(15-17-10-13(2)24-15)9-18-16(22)20-6-4-5-19(7-8-23-3)14(21)11-20/h10,12H,4-9,11H2,1-3H3,(H,18,22)
InChIKeyACVBTEKUJSKMMA-UHFFFAOYSA-N
XLogP1.45
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide (CID 119044446) is 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide is COCCN1CCCN(C(=O)NCC(C)c2ncc(C)s2)CC1=O.
What is the InChIKey of 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is ACVBTEKUJSKMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-12(15-17-10-13(2)24-15)9-18-16(22)20-6-4-5-19(7-8-23-3)14(21)11-20/h10,12H,4-9,11H2,1-3H3,(H,18,22).
What are the key properties of 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide?
4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-N-[2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119044446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).