butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

C33H41N5O3S — CID 175792710

IUPACbutyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@H]1c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)cc1
InChIInChI=1S/C33H41N5O3S/c1-2-3-21-41-33(40)37-20-7-9-28(37)25-12-10-24(11-13-25)27-23-38-29-15-14-26(22-30(29)42-32(38)35-27)31(39)34-16-8-19-36-17-5-4-6-18-36/h10-15,22-23,28H,2-9,16-21H2,1H3,(H,34,39)/t28-/m0/s1
InChIKeyIQYHSXFLYHFCCW-NDEPHWFRSA-N
MW587.79 g/mol
LogP6.90
Rot. Bonds10

About butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 175792710) has the molecular formula C33H41N5O3S and a molecular weight of 587.79 g/mol. Its IUPAC name is butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID175792710
Molecular FormulaC33H41N5O3S
Molecular Weight587.79 g/mol
Exact Mass587.29
IUPAC Namebutyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC[C@H]1c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)cc1
InChIInChI=1S/C33H41N5O3S/c1-2-3-21-41-33(40)37-20-7-9-28(37)25-12-10-24(11-13-25)27-23-38-29-15-14-26(22-30(29)42-32(38)35-27)31(39)34-16-8-19-36-17-5-4-6-18-36/h10-15,22-23,28H,2-9,16-21H2,1H3,(H,34,39)/t28-/m0/s1
InChIKeyIQYHSXFLYHFCCW-NDEPHWFRSA-N
XLogP6.90
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571983
2-(3-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571699
ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
CID 177120604
tert-butyl N-[[2-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate
CID 164571675
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571912
2-(3-methylphenyl)-N-(3-thiomorpholin-4-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717687
2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571726
tert-butyl N-[[3-(difluoromethyl)-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate
CID 164572008
N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167691694
2-[4-(methylcarbamoyl)phenyl]-N-(1-propylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571980
N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571921
2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523788

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (CID 175792710) is butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC[C@H]1c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)cc1.
What is the InChIKey of butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is IQYHSXFLYHFCCW-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H41N5O3S/c1-2-3-21-41-33(40)37-20-7-9-28(37)25-12-10-24(11-13-25)27-23-38-29-15-14-26(22-30(29)42-32(38)35-27)31(39)34-16-8-19-36-17-5-4-6-18-36/h10-15,22-23,28H,2-9,16-21H2,1H3,(H,34,39)/t28-/m0/s1.
What are the key properties of butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 587.79 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175792710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).