N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide

C22H31N7OS — CID 177337891

IUPACN-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide
SMILESO=C(CC1CCC2(CCCC2)CC1)Nc1nnc(NC2CCN(c3cccnn3)C2)s1
InChIInChI=1S/C22H31N7OS/c30-19(14-16-5-10-22(11-6-16)8-1-2-9-22)25-21-28-27-20(31-21)24-17-7-13-29(15-17)18-4-3-12-23-26-18/h3-4,12,16-17H,1-2,5-11,13-15H2,(H,24,27)(H,25,28,30)
InChIKeyWSNSNGVMYCOWGX-UHFFFAOYSA-N
MW441.61 g/mol
LogP4.10
Rot. Bonds6

About N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide

N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide (PubChem CID 177337891) has the molecular formula C22H31N7OS and a molecular weight of 441.61 g/mol. Its IUPAC name is N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide.

Molecular Properties

Compound NameN-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide
PubChem CID177337891
Molecular FormulaC22H31N7OS
Molecular Weight441.61 g/mol
Exact Mass441.23
IUPAC NameN-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide
SMILESO=C(CC1CCC2(CCCC2)CC1)Nc1nnc(NC2CCN(c3cccnn3)C2)s1
InChIInChI=1S/C22H31N7OS/c30-19(14-16-5-10-22(11-6-16)8-1-2-9-22)25-21-28-27-20(31-21)24-17-7-13-29(15-17)18-4-3-12-23-26-18/h3-4,12,16-17H,1-2,5-11,13-15H2,(H,24,27)(H,25,28,30)
InChIKeyWSNSNGVMYCOWGX-UHFFFAOYSA-N
XLogP4.10
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide?
The IUPAC name of N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide (CID 177337891) is N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide.
What is the SMILES notation for N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide?
The canonical SMILES for N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide is O=C(CC1CCC2(CCCC2)CC1)Nc1nnc(NC2CCN(c3cccnn3)C2)s1.
What is the InChIKey of N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide?
The InChIKey is WSNSNGVMYCOWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7OS/c30-19(14-16-5-10-22(11-6-16)8-1-2-9-22)25-21-28-27-20(31-21)24-17-7-13-29(15-17)18-4-3-12-23-26-18/h3-4,12,16-17H,1-2,5-11,13-15H2,(H,24,27)(H,25,28,30).
What are the key properties of N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide?
N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide has a molecular weight of 441.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide is sourced from PubChem (CID 177337891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).