2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C21H20N4O2S — CID 89300528

IUPAC2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC=C(N)c1ccc2c(c1)Oc1ccccc1C2C(C)(C)C(=O)Nc1nncs1
InChIInChI=1S/C21H20N4O2S/c1-12(22)13-8-9-15-17(10-13)27-16-7-5-4-6-14(16)18(15)21(2,3)19(26)24-20-25-23-11-28-20/h4-11,18H,1,22H2,2-3H3,(H,24,25,26)
InChIKeyBLOFYPMBCAKCHQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.37
Rot. Bonds4

About 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 89300528) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID89300528
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESC=C(N)c1ccc2c(c1)Oc1ccccc1C2C(C)(C)C(=O)Nc1nncs1
InChIInChI=1S/C21H20N4O2S/c1-12(22)13-8-9-15-17(10-13)27-16-7-5-4-6-14(16)18(15)21(2,3)19(26)24-20-25-23-11-28-20/h4-11,18H,1,22H2,2-3H3,(H,24,25,26)
InChIKeyBLOFYPMBCAKCHQ-UHFFFAOYSA-N
XLogP4.37
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 143629948
benzyl-[(9S)-9-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-9H-xanthen-3-yl]carbamic acid
CID 91398044
2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 56595708
2-methyl-2-(2-morpholin-4-yl-5H-chromeno[2,3-b]pyridin-5-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 24952562
ethyl 2-[[2-(3-methoxy-9H-xanthen-9-yl)-2-methylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 24955395
(5S)-N-benzyl-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxamide;2-[(5S)-2-isocyano-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;(5S)-5-[2-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]-5H-chromeno[2,3-b]pyridine-2-carboxylic acid
CID 158586008
2-[(5S)-2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide;methane
CID 24772865
N-(9H-xanthen-9-yl)-1,3,4-thiadiazol-2-amine
CID 107648848
2,2-dimethyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 3453475
(2S,3S)-2-methyl-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29370840
N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide
CID 143629878
3,4-dimethyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 739253

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 89300528) is 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is C=C(N)c1ccc2c(c1)Oc1ccccc1C2C(C)(C)C(=O)Nc1nncs1.
What is the InChIKey of 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is BLOFYPMBCAKCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-12(22)13-8-9-15-17(10-13)27-16-7-5-4-6-14(16)18(15)21(2,3)19(26)24-20-25-23-11-28-20/h4-11,18H,1,22H2,2-3H3,(H,24,25,26).
What are the key properties of 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 392.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethenyl)-9H-xanthen-9-yl]-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 89300528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).