3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C18H25N5O3S — CID 143076838

IUPAC3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC/C=C(/CNc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)OCC
InChIInChI=1S/C18H25N5O3S/c1-5-8-12(26-6-2)11-19-16-17(22-27-21-16)20-14-10-7-9-13(15(14)24)18(25)23(3)4/h7-10,24H,5-6,11H2,1-4H3,(H,19,21)(H,20,22)/b12-8-
InChIKeyQCQURNQUTBHXNR-WQLSENKSSA-N
MW391.50 g/mol
LogP3.43
Rot. Bonds9

About 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 143076838) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID143076838
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC/C=C(/CNc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)OCC
InChIInChI=1S/C18H25N5O3S/c1-5-8-12(26-6-2)11-19-16-17(22-27-21-16)20-14-10-7-9-13(15(14)24)18(25)23(3)4/h7-10,24H,5-6,11H2,1-4H3,(H,19,21)(H,20,22)/b12-8-
InChIKeyQCQURNQUTBHXNR-WQLSENKSSA-N
XLogP3.43
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[[4-(2-bromoanilino)-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
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2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide
CID 135493113
3-[(4-amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
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CID 142810318
3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne
CID 142810369
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
3-[[4-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2-methylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135458331
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 143076838) is 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC/C=C(/CNc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)OCC.
What is the InChIKey of 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is QCQURNQUTBHXNR-WQLSENKSSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-5-8-12(26-6-2)11-19-16-17(22-27-21-16)20-14-10-7-9-13(15(14)24)18(25)23(3)4/h7-10,24H,5-6,11H2,1-4H3,(H,19,21)(H,20,22)/b12-8-.
What are the key properties of 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 391.50 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(Z)-2-ethoxypent-2-enyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 143076838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).