5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one

C20H26N2OS — CID 110200147

IUPAC5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one
SMILESCc1ccsc1CN1CCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C20H26N2OS/c1-16-10-13-24-19(16)15-22-12-7-3-6-11-21-20(23)14-18(22)17-8-4-2-5-9-17/h2,4-5,8-10,13,18H,3,6-7,11-12,14-15H2,1H3,(H,21,23)
InChIKeyJNBIOHUBIWABTD-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.29
Rot. Bonds3

About 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one

5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one (PubChem CID 110200147) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one.

Molecular Properties

Compound Name5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one
PubChem CID110200147
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one
SMILESCc1ccsc1CN1CCCCCNC(=O)CC1c1ccccc1
InChIInChI=1S/C20H26N2OS/c1-16-10-13-24-19(16)15-22-12-7-3-6-11-21-20(23)14-18(22)17-8-4-2-5-9-17/h2,4-5,8-10,13,18H,3,6-7,11-12,14-15H2,1H3,(H,21,23)
InChIKeyJNBIOHUBIWABTD-UHFFFAOYSA-N
XLogP4.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one?
The IUPAC name of 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one (CID 110200147) is 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one.
What is the SMILES notation for 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one?
The canonical SMILES for 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one is Cc1ccsc1CN1CCCCCNC(=O)CC1c1ccccc1.
What is the InChIKey of 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one?
The InChIKey is JNBIOHUBIWABTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-16-10-13-24-19(16)15-22-12-7-3-6-11-21-20(23)14-18(22)17-8-4-2-5-9-17/h2,4-5,8-10,13,18H,3,6-7,11-12,14-15H2,1H3,(H,21,23).
What are the key properties of 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one?
5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one has a molecular weight of 342.51 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylthiophen-2-yl)methyl]-4-phenyl-1,5-diazecan-2-one is sourced from PubChem (CID 110200147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).