[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea

C18H22N6OS — CID 31075508

IUPAC[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(C2CCN(Cc3cc4ccccc4s3)CC2)nn1
InChIInChI=1S/C18H22N6OS/c19-18(25)20-10-14-11-24(22-21-14)15-5-7-23(8-6-15)12-16-9-13-3-1-2-4-17(13)26-16/h1-4,9,11,15H,5-8,10,12H2,(H3,19,20,25)
InChIKeyPFVNXMLEBZZWDG-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.50
Rot. Bonds5

About [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea

[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea (PubChem CID 31075508) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea.

Molecular Properties

Compound Name[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea
PubChem CID31075508
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea
SMILESNC(=O)NCc1cn(C2CCN(Cc3cc4ccccc4s3)CC2)nn1
InChIInChI=1S/C18H22N6OS/c19-18(25)20-10-14-11-24(22-21-14)15-5-7-23(8-6-15)12-16-9-13-3-1-2-4-17(13)26-16/h1-4,9,11,15H,5-8,10,12H2,(H3,19,20,25)
InChIKeyPFVNXMLEBZZWDG-UHFFFAOYSA-N
XLogP2.50
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea?
The IUPAC name of [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea (CID 31075508) is [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea.
What is the SMILES notation for [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea?
The canonical SMILES for [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea is NC(=O)NCc1cn(C2CCN(Cc3cc4ccccc4s3)CC2)nn1.
What is the InChIKey of [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea?
The InChIKey is PFVNXMLEBZZWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c19-18(25)20-10-14-11-24(22-21-14)15-5-7-23(8-6-15)12-16-9-13-3-1-2-4-17(13)26-16/h1-4,9,11,15H,5-8,10,12H2,(H3,19,20,25).
What are the key properties of [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea?
[1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea has a molecular weight of 370.48 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methylurea is sourced from PubChem (CID 31075508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).