1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea

C21H25N5OS2 — CID 18699943

IUPAC1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea
SMILESO=C(NCc1ccccc1)Nc1nc(-c2ccc(CN3CCCCCC3)s2)ns1
InChIInChI=1S/C21H25N5OS2/c27-20(22-14-16-8-4-3-5-9-16)24-21-23-19(25-29-21)18-11-10-17(28-18)15-26-12-6-1-2-7-13-26/h3-5,8-11H,1-2,6-7,12-15H2,(H2,22,23,24,25,27)
InChIKeyDWCGSDNCIQTNTP-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.96
Rot. Bonds6

About 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea

1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea (PubChem CID 18699943) has the molecular formula C21H25N5OS2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea.

Molecular Properties

Compound Name1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea
PubChem CID18699943
Molecular FormulaC21H25N5OS2
Molecular Weight427.60 g/mol
Exact Mass427.15
IUPAC Name1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea
SMILESO=C(NCc1ccccc1)Nc1nc(-c2ccc(CN3CCCCCC3)s2)ns1
InChIInChI=1S/C21H25N5OS2/c27-20(22-14-16-8-4-3-5-9-16)24-21-23-19(25-29-21)18-11-10-17(28-18)15-26-12-6-1-2-7-13-26/h3-5,8-11H,1-2,6-7,12-15H2,(H2,22,23,24,25,27)
InChIKeyDWCGSDNCIQTNTP-UHFFFAOYSA-N
XLogP4.96
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea?
The IUPAC name of 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea (CID 18699943) is 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea.
What is the SMILES notation for 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea?
The canonical SMILES for 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea is O=C(NCc1ccccc1)Nc1nc(-c2ccc(CN3CCCCCC3)s2)ns1.
What is the InChIKey of 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea?
The InChIKey is DWCGSDNCIQTNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS2/c27-20(22-14-16-8-4-3-5-9-16)24-21-23-19(25-29-21)18-11-10-17(28-18)15-26-12-6-1-2-7-13-26/h3-5,8-11H,1-2,6-7,12-15H2,(H2,22,23,24,25,27).
What are the key properties of 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea?
1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea has a molecular weight of 427.60 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-thiadiazol-5-yl]-3-benzylurea is sourced from PubChem (CID 18699943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).