[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C13H21N3O2S — CID 53499260

IUPAC[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOCCN1CCCN(C(=O)c2scnc2C)CC1
InChIInChI=1S/C13H21N3O2S/c1-11-12(19-10-14-11)13(17)16-5-3-4-15(6-7-16)8-9-18-2/h10H,3-9H2,1-2H3
InChIKeyGRYFJWMAXCPNII-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.25
Rot. Bonds4

About [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 53499260) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID53499260
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCOCCN1CCCN(C(=O)c2scnc2C)CC1
InChIInChI=1S/C13H21N3O2S/c1-11-12(19-10-14-11)13(17)16-5-3-4-15(6-7-16)8-9-18-2/h10H,3-9H2,1-2H3
InChIKeyGRYFJWMAXCPNII-UHFFFAOYSA-N
XLogP1.25
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 53499260) is [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is COCCN1CCCN(C(=O)c2scnc2C)CC1.
What is the InChIKey of [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is GRYFJWMAXCPNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-11-12(19-10-14-11)13(17)16-5-3-4-15(6-7-16)8-9-18-2/h10H,3-9H2,1-2H3.
What are the key properties of [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 283.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 53499260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).