N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide

C44H44N4O5S3 — CID 157178719

IUPACN-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide
SMILESCC(C)CN(C(CO)c1ccc(CCC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2cn(C)c3ccccc23)s1)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C44H44N4O5S3/c1-29(2)25-48(56(52,53)33-20-21-36-41(24-33)54-28-45-36)38(27-49)40-23-19-32(55-40)18-22-39(50)43(46-44(51)31-14-8-5-9-15-31)42(30-12-6-4-7-13-30)35-26-47(3)37-17-11-10-16-34(35)37/h4-17,19-21,23-24,26,28-29,38,42-43,49H,18,22,25,27H2,1-3H3,(H,46,51)
InChIKeyAOICOMKBNYQAGW-UHFFFAOYSA-N
MW805.06 g/mol
LogP8.36
Rot. Bonds16

About N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide

N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide (PubChem CID 157178719) has the molecular formula C44H44N4O5S3 and a molecular weight of 805.06 g/mol. Its IUPAC name is N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide
PubChem CID157178719
Molecular FormulaC44H44N4O5S3
Molecular Weight805.06 g/mol
Exact Mass804.25
IUPAC NameN-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide
SMILESCC(C)CN(C(CO)c1ccc(CCC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2cn(C)c3ccccc23)s1)S(=O)(=O)c1ccc2ncsc2c1
InChIInChI=1S/C44H44N4O5S3/c1-29(2)25-48(56(52,53)33-20-21-36-41(24-33)54-28-45-36)38(27-49)40-23-19-32(55-40)18-22-39(50)43(46-44(51)31-14-8-5-9-15-31)42(30-12-6-4-7-13-30)35-26-47(3)37-17-11-10-16-34(35)37/h4-17,19-21,23-24,26,28-29,38,42-43,49H,18,22,25,27H2,1-3H3,(H,46,51)
InChIKeyAOICOMKBNYQAGW-UHFFFAOYSA-N
XLogP8.36
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.06
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide?
The IUPAC name of N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide (CID 157178719) is N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide.
What is the SMILES notation for N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide?
The canonical SMILES for N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide is CC(C)CN(C(CO)c1ccc(CCC(=O)C(NC(=O)c2ccccc2)C(c2ccccc2)c2cn(C)c3ccccc23)s1)S(=O)(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide?
The InChIKey is AOICOMKBNYQAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O5S3/c1-29(2)25-48(56(52,53)33-20-21-36-41(24-33)54-28-45-36)38(27-49)40-23-19-32(55-40)18-22-39(50)43(46-44(51)31-14-8-5-9-15-31)42(30-12-6-4-7-13-30)35-26-47(3)37-17-11-10-16-34(35)37/h4-17,19-21,23-24,26,28-29,38,42-43,49H,18,22,25,27H2,1-3H3,(H,46,51).
What are the key properties of N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide?
N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide has a molecular weight of 805.06 g/mol, XLogP of 8.36, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[1-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-2-hydroxyethyl]thiophen-2-yl]-1-(1-methylindol-3-yl)-3-oxo-1-phenylpentan-2-yl]benzamide is sourced from PubChem (CID 157178719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).