N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

C25H21N3O3S — CID 70124968

IUPACN-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNCc1ccc(C(NC(=O)c2ccc3c(c2)CCO3)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21N3O3S/c26-14-15-5-7-16(8-6-15)22(23(29)25-27-19-3-1-2-4-21(19)32-25)28-24(30)18-9-10-20-17(13-18)11-12-31-20/h1-10,13,22H,11-12,14,26H2,(H,28,30)
InChIKeyWRRHCTRZTLGQLE-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.04
Rot. Bonds6

About N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 70124968) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID70124968
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNCc1ccc(C(NC(=O)c2ccc3c(c2)CCO3)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21N3O3S/c26-14-15-5-7-16(8-6-15)22(23(29)25-27-19-3-1-2-4-21(19)32-25)28-24(30)18-9-10-20-17(13-18)11-12-31-20/h1-10,13,22H,11-12,14,26H2,(H,28,30)
InChIKeyWRRHCTRZTLGQLE-UHFFFAOYSA-N
XLogP4.04
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 70124968) is N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide is NCc1ccc(C(NC(=O)c2ccc3c(c2)CCO3)C(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is WRRHCTRZTLGQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c26-14-15-5-7-16(8-6-15)22(23(29)25-27-19-3-1-2-4-21(19)32-25)28-24(30)18-9-10-20-17(13-18)11-12-31-20/h1-10,13,22H,11-12,14,26H2,(H,28,30).
What are the key properties of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 70124968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).