ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate

C24H26N6O3S — CID 90155071

IUPACethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOC(=O)c1cn2c(n1)sc1cc(Nc3cc(NC4CCCC4)c(C(=O)NC)cn3)ccc12
InChIInChI=1S/C24H26N6O3S/c1-3-33-23(32)18-13-30-19-9-8-15(10-20(19)34-24(30)29-18)28-21-11-17(27-14-6-4-5-7-14)16(12-26-21)22(31)25-2/h8-14H,3-7H2,1-2H3,(H,25,31)(H2,26,27,28)
InChIKeyBUTSMJROLLTGGY-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.58
Rot. Bonds7

About ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate

ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate (PubChem CID 90155071) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
PubChem CID90155071
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Nameethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
SMILESCCOC(=O)c1cn2c(n1)sc1cc(Nc3cc(NC4CCCC4)c(C(=O)NC)cn3)ccc12
InChIInChI=1S/C24H26N6O3S/c1-3-33-23(32)18-13-30-19-9-8-15(10-20(19)34-24(30)29-18)28-21-11-17(27-14-6-4-5-7-14)16(12-26-21)22(31)25-2/h8-14H,3-7H2,1-2H3,(H,25,31)(H2,26,27,28)
InChIKeyBUTSMJROLLTGGY-UHFFFAOYSA-N
XLogP4.58
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The IUPAC name of ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate (CID 90155071) is ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate is CCOC(=O)c1cn2c(n1)sc1cc(Nc3cc(NC4CCCC4)c(C(=O)NC)cn3)ccc12.
What is the InChIKey of ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
The InChIKey is BUTSMJROLLTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-3-33-23(32)18-13-30-19-9-8-15(10-20(19)34-24(30)29-18)28-21-11-17(27-14-6-4-5-7-14)16(12-26-21)22(31)25-2/h8-14H,3-7H2,1-2H3,(H,25,31)(H2,26,27,28).
What are the key properties of ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate?
ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate has a molecular weight of 478.58 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(cyclopentylamino)-5-(methylcarbamoyl)-2-pyridinyl]amino]imidazo[2,1-b][1,3]benzothiazole-2-carboxylate is sourced from PubChem (CID 90155071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).