1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate

C13H22N8O2S2 — CID 170370140

IUPAC1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate
SMILESCC(=O)Nc1nnc(N[C@H]2CCN(/C(=N/N)SC(C)NC(C)=O)C2)s1
InChIInChI=1S/C13H22N8O2S2/c1-7(22)15-9(3)24-13(18-14)21-5-4-10(6-21)17-12-20-19-11(25-12)16-8(2)23/h9-10H,4-6,14H2,1-3H3,(H,15,22)(H,17,20)(H,16,19,23)/b18-13-/t9?,10-/m0/s1
InChIKeyMXAZKWUAXFSIMR-KIAJZUCSSA-N
MW386.51 g/mol
LogP0.43
Rot. Bonds5

About 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate

1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate (PubChem CID 170370140) has the molecular formula C13H22N8O2S2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Name1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate
PubChem CID170370140
Molecular FormulaC13H22N8O2S2
Molecular Weight386.51 g/mol
Exact Mass386.13
IUPAC Name1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate
SMILESCC(=O)Nc1nnc(N[C@H]2CCN(/C(=N/N)SC(C)NC(C)=O)C2)s1
InChIInChI=1S/C13H22N8O2S2/c1-7(22)15-9(3)24-13(18-14)21-5-4-10(6-21)17-12-20-19-11(25-12)16-8(2)23/h9-10H,4-6,14H2,1-3H3,(H,15,22)(H,17,20)(H,16,19,23)/b18-13-/t9?,10-/m0/s1
InChIKeyMXAZKWUAXFSIMR-KIAJZUCSSA-N
XLogP0.43
TPSA137.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118542697
3-[(4-bromo-1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxamide
CID 130979775
N-[5-(3-chloropyrrolidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 113383321
propan-2-yl 4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]piperidine-1-carboxylate
CID 71913744
2-N-[(3R)-1-hydroxypyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
CID 118554604
N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 106839517
2-N-[1-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2,5-diamine
CID 146606605
1-[(3R)-3-[(6-propan-2-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]ethanone
CID 126724529
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
N-[5-[3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123932745
N-[5-[cyclopropyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110726801
1-[(3R)-3-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
CID 97101804

Frequently Asked Questions

What is the IUPAC name of 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate?
The IUPAC name of 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate (CID 170370140) is 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate.
What is the SMILES notation for 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate?
The canonical SMILES for 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate is CC(=O)Nc1nnc(N[C@H]2CCN(/C(=N/N)SC(C)NC(C)=O)C2)s1.
What is the InChIKey of 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate?
The InChIKey is MXAZKWUAXFSIMR-KIAJZUCSSA-N. The full InChI is InChI=1S/C13H22N8O2S2/c1-7(22)15-9(3)24-13(18-14)21-5-4-10(6-21)17-12-20-19-11(25-12)16-8(2)23/h9-10H,4-6,14H2,1-3H3,(H,15,22)(H,17,20)(H,16,19,23)/b18-13-/t9?,10-/m0/s1.
What are the key properties of 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate?
1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate has a molecular weight of 386.51 g/mol, XLogP of 0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamidoethyl (1Z,3S)-3-[(5-acetamido-1,3,4-thiadiazol-2-yl)amino]-N-aminopyrrolidine-1-carboximidothioate is sourced from PubChem (CID 170370140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).