3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol

C31H35N7OS — CID 166634708

IUPAC3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NC5CCN(Cc6ccccc6)CC5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C31H35N7OS/c1-21-8-10-26-25(18-21)29(32-14-5-17-39)37-30(35-26)33-24-9-11-27-28(19-24)40-31(36-27)34-23-12-15-38(16-13-23)20-22-6-3-2-4-7-22/h2-4,6-11,18-19,23,39H,5,12-17,20H2,1H3,(H,34,36)(H2,32,33,35,37)
InChIKeyJUVANFFYVRYUKW-UHFFFAOYSA-N
MW553.74 g/mol
LogP6.16
Rot. Bonds10

About 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol

3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol (PubChem CID 166634708) has the molecular formula C31H35N7OS and a molecular weight of 553.74 g/mol. Its IUPAC name is 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
PubChem CID166634708
Molecular FormulaC31H35N7OS
Molecular Weight553.74 g/mol
Exact Mass553.26
IUPAC Name3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NC5CCN(Cc6ccccc6)CC5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C31H35N7OS/c1-21-8-10-26-25(18-21)29(32-14-5-17-39)37-30(35-26)33-24-9-11-27-28(19-24)40-31(36-27)34-23-12-15-38(16-13-23)20-22-6-3-2-4-7-22/h2-4,6-11,18-19,23,39H,5,12-17,20H2,1H3,(H,34,36)(H2,32,33,35,37)
InChIKeyJUVANFFYVRYUKW-UHFFFAOYSA-N
XLogP6.16
TPSA98.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol (CID 166634708) is 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol is Cc1ccc2nc(Nc3ccc4nc(NC5CCN(Cc6ccccc6)CC5)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
The InChIKey is JUVANFFYVRYUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7OS/c1-21-8-10-26-25(18-21)29(32-14-5-17-39)37-30(35-26)33-24-9-11-27-28(19-24)40-31(36-27)34-23-12-15-38(16-13-23)20-22-6-3-2-4-7-22/h2-4,6-11,18-19,23,39H,5,12-17,20H2,1H3,(H,34,36)(H2,32,33,35,37).
What are the key properties of 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol?
3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol has a molecular weight of 553.74 g/mol, XLogP of 6.16, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[(1-benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 166634708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).