N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

C18H26N4S — CID 56716415

IUPACN-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
SMILESc1csc(-c2[nH]ncc2CNC2CCC3(CCNCC3)CC2)c1
InChIInChI=1S/C18H26N4S/c1-2-16(23-11-1)17-14(13-21-22-17)12-20-15-3-5-18(6-4-15)7-9-19-10-8-18/h1-2,11,13,15,19-20H,3-10,12H2,(H,21,22)
InChIKeySSHDREVZJJPQGT-UHFFFAOYSA-N
MW330.50 g/mol
LogP3.54
Rot. Bonds4

About N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine (PubChem CID 56716415) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound NameN-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
PubChem CID56716415
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC NameN-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
SMILESc1csc(-c2[nH]ncc2CNC2CCC3(CCNCC3)CC2)c1
InChIInChI=1S/C18H26N4S/c1-2-16(23-11-1)17-14(13-21-22-17)12-20-15-3-5-18(6-4-15)7-9-19-10-8-18/h1-2,11,13,15,19-20H,3-10,12H2,(H,21,22)
InChIKeySSHDREVZJJPQGT-UHFFFAOYSA-N
XLogP3.54
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
The IUPAC name of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine (CID 56716415) is N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine is c1csc(-c2[nH]ncc2CNC2CCC3(CCNCC3)CC2)c1.
What is the InChIKey of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
The InChIKey is SSHDREVZJJPQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S/c1-2-16(23-11-1)17-14(13-21-22-17)12-20-15-3-5-18(6-4-15)7-9-19-10-8-18/h1-2,11,13,15,19-20H,3-10,12H2,(H,21,22).
What are the key properties of N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine has a molecular weight of 330.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 56716415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).