[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C14H17N3OS2 — CID 47381051

IUPAC[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCc1csc(N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C14H17N3OS2/c1-11-10-20-14(15-11)17-6-3-5-16(7-8-17)13(18)12-4-2-9-19-12/h2,4,9-10H,3,5-8H2,1H3
InChIKeyUDOXTBCZHDAQGJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.87
Rot. Bonds2

About [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 47381051) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID47381051
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESCc1csc(N2CCCN(C(=O)c3cccs3)CC2)n1
InChIInChI=1S/C14H17N3OS2/c1-11-10-20-14(15-11)17-6-3-5-16(7-8-17)13(18)12-4-2-9-19-12/h2,4,9-10H,3,5-8H2,1H3
InChIKeyUDOXTBCZHDAQGJ-UHFFFAOYSA-N
XLogP2.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 47381051) is [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is Cc1csc(N2CCCN(C(=O)c3cccs3)CC2)n1.
What is the InChIKey of [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is UDOXTBCZHDAQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-11-10-20-14(15-11)17-6-3-5-16(7-8-17)13(18)12-4-2-9-19-12/h2,4,9-10H,3,5-8H2,1H3.
What are the key properties of [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 307.44 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 47381051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).