2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C22H27N7O4S — CID 129199691

IUPAC2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cc(OC)cc(C(OC)C(=O)Nc2nnc(NC3CCN(c4ccc(C)nn4)C3)s2)c1
InChIInChI=1S/C22H27N7O4S/c1-13-5-6-18(26-25-13)29-8-7-15(12-29)23-21-27-28-22(34-21)24-20(30)19(33-4)14-9-16(31-2)11-17(10-14)32-3/h5-6,9-11,15,19H,7-8,12H2,1-4H3,(H,23,27)(H,24,28,30)
InChIKeyYISJONSTNPDOGI-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.67
Rot. Bonds9

About 2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 129199691) has the molecular formula C22H27N7O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID129199691
Molecular FormulaC22H27N7O4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Name2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cc(OC)cc(C(OC)C(=O)Nc2nnc(NC3CCN(c4ccc(C)nn4)C3)s2)c1
InChIInChI=1S/C22H27N7O4S/c1-13-5-6-18(26-25-13)29-8-7-15(12-29)23-21-27-28-22(34-21)24-20(30)19(33-4)14-9-16(31-2)11-17(10-14)32-3/h5-6,9-11,15,19H,7-8,12H2,1-4H3,(H,23,27)(H,24,28,30)
InChIKeyYISJONSTNPDOGI-UHFFFAOYSA-N
XLogP2.67
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 154584195
(2R)-2-(3,5-dimethoxyphenyl)-2-ethoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161450
(2R)-2-methoxy-2-(3-methoxyphenyl)-N-[5-[[(3R)-1-(1,2,4-triazin-6-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 130203440
(2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 163479284
(2R)-2-(4-fluorophenyl)-2-methoxy-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161600
carbanide;2-methoxy-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;uranium(2+)
CID 163729378
(2R)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-6-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118554557
2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 123401266
(2S)-N-[5-[[(3R)-1-(6-fluoropyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-methoxy-2-phenylpropanamide
CID 163204263
(2R)-2-methoxy-2-(3-methoxyphenyl)-N-[6-[(3R)-3-(pyridazin-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]acetamide
CID 129161539
(3R)-4-methoxy-1-[5-[[(3R)-1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-3-phenylbutan-2-one
CID 162203692
(2S)-2-ethoxy-2-(3-methoxyphenyl)-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118554530

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 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) is 2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is COc1cc(OC)cc(C(OC)C(=O)Nc2nnc(NC3CCN(c4ccc(C)nn4)C3)s2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is YISJONSTNPDOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-13-5-6-18(26-25-13)29-8-7-15(12-29)23-21-27-28-22(34-21)24-20(30)19(33-4)14-9-16(31-2)11-17(10-14)32-3/h5-6,9-11,15,19H,7-8,12H2,1-4H3,(H,23,27)(H,24,28,30).
What are the key properties of 2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 129199691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).