N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide

C27H30N4O3S — CID 108798130

IUPACN-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCC(C)c1ccc(-c2cnc(CCC(=O)Nc3nc4ccc(CN5CCOCC5)cc4s3)o2)cc1
InChIInChI=1S/C27H30N4O3S/c1-18(2)20-4-6-21(7-5-20)23-16-28-26(34-23)10-9-25(32)30-27-29-22-8-3-19(15-24(22)35-27)17-31-11-13-33-14-12-31/h3-8,15-16,18H,9-14,17H2,1-2H3,(H,29,30,32)
InChIKeyAYKNFCWNYXBFDC-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.48
Rot. Bonds8

About N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide

N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 108798130) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
PubChem CID108798130
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC NameN-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCC(C)c1ccc(-c2cnc(CCC(=O)Nc3nc4ccc(CN5CCOCC5)cc4s3)o2)cc1
InChIInChI=1S/C27H30N4O3S/c1-18(2)20-4-6-21(7-5-20)23-16-28-26(34-23)10-9-25(32)30-27-29-22-8-3-19(15-24(22)35-27)17-31-11-13-33-14-12-31/h3-8,15-16,18H,9-14,17H2,1-2H3,(H,29,30,32)
InChIKeyAYKNFCWNYXBFDC-UHFFFAOYSA-N
XLogP5.48
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide?
The IUPAC name of N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide (CID 108798130) is N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide.
What is the SMILES notation for N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide?
The canonical SMILES for N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide is CC(C)c1ccc(-c2cnc(CCC(=O)Nc3nc4ccc(CN5CCOCC5)cc4s3)o2)cc1.
What is the InChIKey of N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide?
The InChIKey is AYKNFCWNYXBFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-18(2)20-4-6-21(7-5-20)23-16-28-26(34-23)10-9-25(32)30-27-29-22-8-3-19(15-24(22)35-27)17-31-11-13-33-14-12-31/h3-8,15-16,18H,9-14,17H2,1-2H3,(H,29,30,32).
What are the key properties of N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide?
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 490.63 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 108798130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).