(3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one

C14H17N3O2S — CID 164640226

IUPAC(3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@H]1C(=O)NCCCN1Cc1csc(-c2ccoc2)n1
InChIInChI=1S/C14H17N3O2S/c1-10-13(18)15-4-2-5-17(10)7-12-9-20-14(16-12)11-3-6-19-8-11/h3,6,8-10H,2,4-5,7H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyPXZJCEBVKTVNBQ-JTQLQIEISA-N
MW291.38 g/mol
LogP2.11
Rot. Bonds3

About (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one

(3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 164640226) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one
PubChem CID164640226
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@H]1C(=O)NCCCN1Cc1csc(-c2ccoc2)n1
InChIInChI=1S/C14H17N3O2S/c1-10-13(18)15-4-2-5-17(10)7-12-9-20-14(16-12)11-3-6-19-8-11/h3,6,8-10H,2,4-5,7H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyPXZJCEBVKTVNBQ-JTQLQIEISA-N
XLogP2.11
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one (CID 164640226) is (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one is C[C@H]1C(=O)NCCCN1Cc1csc(-c2ccoc2)n1.
What is the InChIKey of (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is PXZJCEBVKTVNBQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-13(18)15-4-2-5-17(10)7-12-9-20-14(16-12)11-3-6-19-8-11/h3,6,8-10H,2,4-5,7H2,1H3,(H,15,18)/t10-/m0/s1.
What are the key properties of (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one?
(3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 291.38 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 164640226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).