(5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

C20H26N2OS — CID 135119045

IUPAC(5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1scc(C(=O)N2CCCN(C(C)C)CC2)c1-c1ccccc1
InChIInChI=1S/C20H26N2OS/c1-15(2)21-10-7-11-22(13-12-21)20(23)18-14-24-16(3)19(18)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13H2,1-3H3
InChIKeyVXFZAABQPRMWHO-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.28
Rot. Bonds3

About (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone

(5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (PubChem CID 135119045) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
PubChem CID135119045
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name(5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
SMILESCc1scc(C(=O)N2CCCN(C(C)C)CC2)c1-c1ccccc1
InChIInChI=1S/C20H26N2OS/c1-15(2)21-10-7-11-22(13-12-21)20(23)18-14-24-16(3)19(18)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13H2,1-3H3
InChIKeyVXFZAABQPRMWHO-UHFFFAOYSA-N
XLogP4.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone (CID 135119045) is (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is Cc1scc(C(=O)N2CCCN(C(C)C)CC2)c1-c1ccccc1.
What is the InChIKey of (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
The InChIKey is VXFZAABQPRMWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-15(2)21-10-7-11-22(13-12-21)20(23)18-14-24-16(3)19(18)17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13H2,1-3H3.
What are the key properties of (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone?
(5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone has a molecular weight of 342.51 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-phenylthiophen-3-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 135119045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).