3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide

C29H26N4O4S — CID 59454465

IUPAC3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3CO)c2)c1
InChIInChI=1S/C29H26N4O4S/c1-29(2,16-30)19-6-3-5-18(13-19)27(36)31-20-7-4-8-21(14-20)37-24-12-11-23-25(22(24)15-34)38-28(32-23)33-26(35)17-9-10-17/h3-8,11-14,17,34H,9-10,15H2,1-2H3,(H,31,36)(H,32,33,35)
InChIKeyWBVMCGIRDDFDDN-UHFFFAOYSA-N
MW526.62 g/mol
LogP5.98
Rot. Bonds8

About 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide (PubChem CID 59454465) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
PubChem CID59454465
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3CO)c2)c1
InChIInChI=1S/C29H26N4O4S/c1-29(2,16-30)19-6-3-5-18(13-19)27(36)31-20-7-4-8-21(14-20)37-24-12-11-23-25(22(24)15-34)38-28(32-23)33-26(35)17-9-10-17/h3-8,11-14,17,34H,9-10,15H2,1-2H3,(H,31,36)(H,32,33,35)
InChIKeyWBVMCGIRDDFDDN-UHFFFAOYSA-N
XLogP5.98
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide (CID 59454465) is 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide is CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3CO)c2)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
The InChIKey is WBVMCGIRDDFDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c1-29(2,16-30)19-6-3-5-18(13-19)27(36)31-20-7-4-8-21(14-20)37-24-12-11-23-25(22(24)15-34)38-28(32-23)33-26(35)17-9-10-17/h3-8,11-14,17,34H,9-10,15H2,1-2H3,(H,31,36)(H,32,33,35).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide has a molecular weight of 526.62 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(hydroxymethyl)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide is sourced from PubChem (CID 59454465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).