7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol

C21H24N4O2S — CID 146228430

IUPAC7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol
SMILESCc1csc2nc(C3=Cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4OC3O)cn12
InChIInChI=1S/C21H24N4O2S/c1-12-8-24(9-13(2)22-12)16-5-4-15-6-17(20(26)27-19(15)7-16)18-10-25-14(3)11-28-21(25)23-18/h4-7,10-13,20,22,26H,8-9H2,1-3H3/t12-,13+,20?
InChIKeyPTWCGMIKOCYYRP-QNBIARANSA-N
MW396.52 g/mol
LogP3.14
Rot. Bonds2

About 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol

7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol (PubChem CID 146228430) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol.

Molecular Properties

Compound Name7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol
PubChem CID146228430
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol
SMILESCc1csc2nc(C3=Cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4OC3O)cn12
InChIInChI=1S/C21H24N4O2S/c1-12-8-24(9-13(2)22-12)16-5-4-15-6-17(20(26)27-19(15)7-16)18-10-25-14(3)11-28-21(25)23-18/h4-7,10-13,20,22,26H,8-9H2,1-3H3/t12-,13+,20?
InChIKeyPTWCGMIKOCYYRP-QNBIARANSA-N
XLogP3.14
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol?
The IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol (CID 146228430) is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol.
What is the SMILES notation for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol?
The canonical SMILES for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol is Cc1csc2nc(C3=Cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4OC3O)cn12.
What is the InChIKey of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol?
The InChIKey is PTWCGMIKOCYYRP-QNBIARANSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-12-8-24(9-13(2)22-12)16-5-4-15-6-17(20(26)27-19(15)7-16)18-10-25-14(3)11-28-21(25)23-18/h4-7,10-13,20,22,26H,8-9H2,1-3H3/t12-,13+,20?.
What are the key properties of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol?
7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol has a molecular weight of 396.52 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)-2H-chromen-2-ol is sourced from PubChem (CID 146228430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).