N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid

C22H31N5O4S — CID 175453597

IUPACN-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(C3CNCCO3)cn12.O=CO
InChIInChI=1S/C21H29N5O2S.CH2O2/c1-3-25(4-2)10-5-8-23-20(27)15-6-7-17-19(12-15)29-21-24-16(14-26(17)21)18-13-22-9-11-28-18;2-1-3/h6-7,12,14,18,22H,3-5,8-11,13H2,1-2H3,(H,23,27);1H,(H,2,3)
InChIKeyMAOXMPCTCQPIPQ-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.37
Rot. Bonds8

About N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid

N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid (PubChem CID 175453597) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
PubChem CID175453597
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC NameN-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(C3CNCCO3)cn12.O=CO
InChIInChI=1S/C21H29N5O2S.CH2O2/c1-3-25(4-2)10-5-8-23-20(27)15-6-7-17-19(12-15)29-21-24-16(14-26(17)21)18-13-22-9-11-28-18;2-1-3/h6-7,12,14,18,22H,3-5,8-11,13H2,1-2H3,(H,23,27);1H,(H,2,3)
InChIKeyMAOXMPCTCQPIPQ-UHFFFAOYSA-N
XLogP2.37
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid?
The IUPAC name of N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid (CID 175453597) is N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid is CCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(C3CNCCO3)cn12.O=CO.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid?
The InChIKey is MAOXMPCTCQPIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S.CH2O2/c1-3-25(4-2)10-5-8-23-20(27)15-6-7-17-19(12-15)29-21-24-16(14-26(17)21)18-13-22-9-11-28-18;2-1-3/h6-7,12,14,18,22H,3-5,8-11,13H2,1-2H3,(H,23,27);1H,(H,2,3).
What are the key properties of N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid?
N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid has a molecular weight of 461.59 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid is sourced from PubChem (CID 175453597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).