3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide

C30H22N4O4S — CID 58349072

IUPAC3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
SMILESCc1ccc(Oc2ccc3nc(CC(=O)c4cocn4)sc3c2)cc1NC(=O)c1cccc(C2(C#N)CC2)c1
InChIInChI=1S/C30H22N4O4S/c1-18-5-6-21(12-24(18)34-29(36)19-3-2-4-20(11-19)30(16-31)9-10-30)38-22-7-8-23-27(13-22)39-28(33-23)14-26(35)25-15-37-17-32-25/h2-8,11-13,15,17H,9-10,14H2,1H3,(H,34,36)
InChIKeyHXYKDMRRKQYJMU-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.62
Rot. Bonds8

About 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide

3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide (PubChem CID 58349072) has the molecular formula C30H22N4O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide.

Molecular Properties

Compound Name3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
PubChem CID58349072
Molecular FormulaC30H22N4O4S
Molecular Weight534.60 g/mol
Exact Mass534.14
IUPAC Name3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
SMILESCc1ccc(Oc2ccc3nc(CC(=O)c4cocn4)sc3c2)cc1NC(=O)c1cccc(C2(C#N)CC2)c1
InChIInChI=1S/C30H22N4O4S/c1-18-5-6-21(12-24(18)34-29(36)19-3-2-4-20(11-19)30(16-31)9-10-30)38-22-7-8-23-27(13-22)39-28(33-23)14-26(35)25-15-37-17-32-25/h2-8,11-13,15,17H,9-10,14H2,1H3,(H,34,36)
InChIKeyHXYKDMRRKQYJMU-UHFFFAOYSA-N
XLogP6.62
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
The IUPAC name of 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide (CID 58349072) is 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide.
What is the SMILES notation for 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
The canonical SMILES for 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide is Cc1ccc(Oc2ccc3nc(CC(=O)c4cocn4)sc3c2)cc1NC(=O)c1cccc(C2(C#N)CC2)c1.
What is the InChIKey of 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
The InChIKey is HXYKDMRRKQYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O4S/c1-18-5-6-21(12-24(18)34-29(36)19-3-2-4-20(11-19)30(16-31)9-10-30)38-22-7-8-23-27(13-22)39-28(33-23)14-26(35)25-15-37-17-32-25/h2-8,11-13,15,17H,9-10,14H2,1H3,(H,34,36).
What are the key properties of 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide?
3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide has a molecular weight of 534.60 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanocyclopropyl)-N-[2-methyl-5-[[2-[2-(1,3-oxazol-4-yl)-2-oxoethyl]-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide is sourced from PubChem (CID 58349072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).