1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone

C10H15N3OS — CID 18072105

IUPAC1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCCNCC1
InChIInChI=1S/C10H15N3OS/c1-8-9(15-7-12-8)10(14)13-5-2-3-11-4-6-13/h7,11H,2-6H2,1H3
InChIKeyIHAJOFVLYMGMGV-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.89
Rot. Bonds1

About 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone

1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 18072105) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID18072105
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCCNCC1
InChIInChI=1S/C10H15N3OS/c1-8-9(15-7-12-8)10(14)13-5-2-3-11-4-6-13/h7,11H,2-6H2,1H3
InChIKeyIHAJOFVLYMGMGV-UHFFFAOYSA-N
XLogP0.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone (CID 18072105) is 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is IHAJOFVLYMGMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-8-9(15-7-12-8)10(14)13-5-2-3-11-4-6-13/h7,11H,2-6H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone?
1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 225.32 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 18072105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).