N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide

C25H23N3O2S — CID 45166266

IUPACN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)CCc1cccnc1)C2
InChIInChI=1S/C25H23N3O2S/c1-16-11-18-13-19(15-27-23(29)9-8-17-5-4-10-26-14-17)30-24(18)20(12-16)25-28-21-6-2-3-7-22(21)31-25/h2-7,10-12,14,19H,8-9,13,15H2,1H3,(H,27,29)
InChIKeyVVTLOINDJCVDEU-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.72
Rot. Bonds6

About N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide

N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide (PubChem CID 45166266) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide
PubChem CID45166266
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)CCc1cccnc1)C2
InChIInChI=1S/C25H23N3O2S/c1-16-11-18-13-19(15-27-23(29)9-8-17-5-4-10-26-14-17)30-24(18)20(12-16)25-28-21-6-2-3-7-22(21)31-25/h2-7,10-12,14,19H,8-9,13,15H2,1H3,(H,27,29)
InChIKeyVVTLOINDJCVDEU-UHFFFAOYSA-N
XLogP4.72
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide (CID 45166266) is N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide is Cc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)CCc1cccnc1)C2.
What is the InChIKey of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?
The InChIKey is VVTLOINDJCVDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-16-11-18-13-19(15-27-23(29)9-8-17-5-4-10-26-14-17)30-24(18)20(12-16)25-28-21-6-2-3-7-22(21)31-25/h2-7,10-12,14,19H,8-9,13,15H2,1H3,(H,27,29).
What are the key properties of N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide?
N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide has a molecular weight of 429.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 45166266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).