2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide

C20H23N5O2S — CID 135814570

IUPAC2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide
SMILESCC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1
InChIInChI=1S/C20H23N5O2S/c1-4-15(13-9-6-5-7-10-13)21-18-19(24-28-23-18)22-16-12-8-11-14(17(16)26)20(27)25(2)3/h5-12,15,26H,4H2,1-3H3,(H,21,23)(H,22,24)/t15-/m1/s1
InChIKeyBIKNKROBNQQGKU-OAHLLOKOSA-N
MW397.50 g/mol
LogP4.25
Rot. Bonds7

About 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide (PubChem CID 135814570) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide
PubChem CID135814570
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide
SMILESCC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1
InChIInChI=1S/C20H23N5O2S/c1-4-15(13-9-6-5-7-10-13)21-18-19(24-28-23-18)22-16-12-8-11-14(17(16)26)20(27)25(2)3/h5-12,15,26H,4H2,1-3H3,(H,21,23)(H,22,24)/t15-/m1/s1
InChIKeyBIKNKROBNQQGKU-OAHLLOKOSA-N
XLogP4.25
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide (CID 135814570) is 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide is CC[C@@H](Nc1nsnc1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide?
The InChIKey is BIKNKROBNQQGKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-4-15(13-9-6-5-7-10-13)21-18-19(24-28-23-18)22-16-12-8-11-14(17(16)26)20(27)25(2)3/h5-12,15,26H,4H2,1-3H3,(H,21,23)(H,22,24)/t15-/m1/s1.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide?
2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide has a molecular weight of 397.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]benzamide is sourced from PubChem (CID 135814570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).