tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate

C34H38N6O5S — CID 59588730

IUPACtert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12
InChIInChI=1S/C34H38N6O5S/c1-20(2)16-23(19-41)30(42)38-29-27(22-10-7-6-8-11-22)37-28-24(12-9-15-40(28)29)31(43)35-18-21-13-14-25-26(17-21)46-32(36-25)39-33(44)45-34(3,4)5/h6-15,17,20,23,41H,16,18-19H2,1-5H3,(H,35,43)(H,38,42)(H,36,39,44)
InChIKeyFMMPYCUUPVHGBN-UHFFFAOYSA-N
MW642.78 g/mol
LogP6.48
Rot. Bonds10

About tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 59588730) has the molecular formula C34H38N6O5S and a molecular weight of 642.78 g/mol. Its IUPAC name is tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID59588730
Molecular FormulaC34H38N6O5S
Molecular Weight642.78 g/mol
Exact Mass642.26
IUPAC Nametert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12
InChIInChI=1S/C34H38N6O5S/c1-20(2)16-23(19-41)30(42)38-29-27(22-10-7-6-8-11-22)37-28-24(12-9-15-40(28)29)31(43)35-18-21-13-14-25-26(17-21)46-32(36-25)39-33(44)45-34(3,4)5/h6-15,17,20,23,41H,16,18-19H2,1-5H3,(H,35,43)(H,38,42)(H,36,39,44)
InChIKeyFMMPYCUUPVHGBN-UHFFFAOYSA-N
XLogP6.48
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate with MolForge

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Related Compounds

Ethyl 4-{[(2-phenylimidazo[2,1-b][1,3]benzothiazol-7-yl)carbonyl]amino}piperidine-1-carboxylate
CID 3236504
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 25094953
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(3,5-difluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588331
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588415
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(3-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588595
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588641
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-fluoro-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-methylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588675
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(2-fluorophenyl)-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588703
[(3S)-4,4-difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid
CID 118496891
[4,4-Difluoro-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]piperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone;2,2,2-trifluoroacetic acid
CID 144671421
N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 154998154
4-(2-Hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
CID 163600338

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate (CID 59588730) is tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate is CC(C)CC(CO)C(=O)Nc1c(-c2ccccc2)nc2c(C(=O)NCc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)cccn12.
What is the InChIKey of tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is FMMPYCUUPVHGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5S/c1-20(2)16-23(19-41)30(42)38-29-27(22-10-7-6-8-11-22)37-28-24(12-9-15-40(28)29)31(43)35-18-21-13-14-25-26(17-21)46-32(36-25)39-33(44)45-34(3,4)5/h6-15,17,20,23,41H,16,18-19H2,1-5H3,(H,35,43)(H,38,42)(H,36,39,44).
What are the key properties of tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 642.78 g/mol, XLogP of 6.48, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[[3-[[2-(hydroxymethyl)-4-methylpentanoyl]amino]-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]methyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 59588730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).