1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one

C14H15N3O2S2 — CID 62047463

IUPAC1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CCN1
InChIInChI=1S/C14H15N3O2S2/c18-12-1-4-17(5-3-15-12)13(19)7-11-9-21-14(16-11)10-2-6-20-8-10/h2,6,8-9H,1,3-5,7H2,(H,15,18)
InChIKeyBNFFGDVQBKONSZ-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.76
Rot. Bonds3

About 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one

1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one (PubChem CID 62047463) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
PubChem CID62047463
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CCN1
InChIInChI=1S/C14H15N3O2S2/c18-12-1-4-17(5-3-15-12)13(19)7-11-9-21-14(16-11)10-2-6-20-8-10/h2,6,8-9H,1,3-5,7H2,(H,15,18)
InChIKeyBNFFGDVQBKONSZ-UHFFFAOYSA-N
XLogP1.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one
CID 62045731
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 31794244
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 38385321
2-[1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64605186
2-(2-phenyl-1,3-thiazol-4-yl)-1-piperazin-1-ylethanone
CID 39286705
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 39305192
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 46470794
N-cyclopropyl-2-[4-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 17444952
2-[4-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456166
1-(1,2-oxazolidin-2-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 113375701
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 55664078
1-piperazin-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39161804

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one (CID 62047463) is 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CCN1.
What is the InChIKey of 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one?
The InChIKey is BNFFGDVQBKONSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c18-12-1-4-17(5-3-15-12)13(19)7-11-9-21-14(16-11)10-2-6-20-8-10/h2,6,8-9H,1,3-5,7H2,(H,15,18).
What are the key properties of 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one?
1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one has a molecular weight of 321.43 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62047463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).