7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione

C14H21N3O2S — CID 115979748

IUPAC7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CC(C)N(Cc2cncs2)C1=O
InChIInChI=1S/C14H21N3O2S/c1-9(2)4-12-14(19)17(7-11-6-15-8-20-11)10(3)5-13(18)16-12/h6,8-10,12H,4-5,7H2,1-3H3,(H,16,18)
InChIKeyDHQHPIOHCGWSSE-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.79
Rot. Bonds4

About 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione

7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 115979748) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID115979748
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CC(C)N(Cc2cncs2)C1=O
InChIInChI=1S/C14H21N3O2S/c1-9(2)4-12-14(19)17(7-11-6-15-8-20-11)10(3)5-13(18)16-12/h6,8-10,12H,4-5,7H2,1-3H3,(H,16,18)
InChIKeyDHQHPIOHCGWSSE-UHFFFAOYSA-N
XLogP1.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione (CID 115979748) is 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CC(C)N(Cc2cncs2)C1=O.
What is the InChIKey of 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is DHQHPIOHCGWSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(2)4-12-14(19)17(7-11-6-15-8-20-11)10(3)5-13(18)16-12/h6,8-10,12H,4-5,7H2,1-3H3,(H,16,18).
What are the key properties of 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione?
7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 295.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-methylpropyl)-1-(1,3-thiazol-5-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 115979748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).