N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide

C23H34N8O2S — CID 177337877

IUPACN-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(NC2CCN(c3ccc(NC(=O)CC4CCCCCCC4)nn3)C2)s1
InChIInChI=1S/C23H34N8O2S/c1-2-20(32)26-23-30-29-22(34-23)24-17-12-13-31(15-17)19-11-10-18(27-28-19)25-21(33)14-16-8-6-4-3-5-7-9-16/h10-11,16-17H,2-9,12-15H2,1H3,(H,24,29)(H,25,27,33)(H,26,30,32)
InChIKeyGAPIBSGMJMVDQA-UHFFFAOYSA-N
MW486.65 g/mol
LogP4.06
Rot. Bonds8

About N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 177337877) has the molecular formula C23H34N8O2S and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID177337877
Molecular FormulaC23H34N8O2S
Molecular Weight486.65 g/mol
Exact Mass486.25
IUPAC NameN-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(NC2CCN(c3ccc(NC(=O)CC4CCCCCCC4)nn3)C2)s1
InChIInChI=1S/C23H34N8O2S/c1-2-20(32)26-23-30-29-22(34-23)24-17-12-13-31(15-17)19-11-10-18(27-28-19)25-21(33)14-16-8-6-4-3-5-7-9-16/h10-11,16-17H,2-9,12-15H2,1H3,(H,24,29)(H,25,27,33)(H,26,30,32)
InChIKeyGAPIBSGMJMVDQA-UHFFFAOYSA-N
XLogP4.06
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]-2-spiro[4.5]decan-8-ylacetamide
CID 177337891
2-[(3S)-1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 177337619
2-[(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
CID 177337378
3-[[4-[2-oxo-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperidin-1-yl]methyl]benzoic acid
CID 177337300
2-[(3S)-1-[(1S)-1-(2-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 177337454
2-[(3S)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]piperidin-3-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 177337705
2-[1-[(3-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]-N-[5-[(1-pyridazin-3-ylpyrrolidin-3-yl)amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 177337672
N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide
CID 177337383
2-[1-[(4-methyl-2-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 177337324
N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-[(2,4,6-trimethyl-3-pyridinyl)methyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
CID 177337534
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyclohexylacetamide
CID 52896832
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129199691

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide (CID 177337877) is N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(NC2CCN(c3ccc(NC(=O)CC4CCCCCCC4)nn3)C2)s1.
What is the InChIKey of N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is GAPIBSGMJMVDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O2S/c1-2-20(32)26-23-30-29-22(34-23)24-17-12-13-31(15-17)19-11-10-18(27-28-19)25-21(33)14-16-8-6-4-3-5-7-9-16/h10-11,16-17H,2-9,12-15H2,1H3,(H,24,29)(H,25,27,33)(H,26,30,32).
What are the key properties of N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 486.65 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-[6-[(2-cyclooctylacetyl)amino]pyridazin-3-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 177337877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).