N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide

C26H25N3O3S — CID 42376058

IUPACN-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
SMILESCc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C26H25N3O3S/c1-17-23(15-29(2)14-18-7-8-24-19(13-18)9-11-31-24)28-26(32-17)21-5-3-4-6-22(21)27-25(30)20-10-12-33-16-20/h3-8,10,12-13,16H,9,11,14-15H2,1-2H3,(H,27,30)
InChIKeyPJGDBMQIQWVCGD-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.53
Rot. Bonds7

About N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide

N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide (PubChem CID 42376058) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
PubChem CID42376058
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
SMILESCc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C26H25N3O3S/c1-17-23(15-29(2)14-18-7-8-24-19(13-18)9-11-31-24)28-26(32-17)21-5-3-4-6-22(21)27-25(30)20-10-12-33-16-20/h3-8,10,12-13,16H,9,11,14-15H2,1-2H3,(H,27,30)
InChIKeyPJGDBMQIQWVCGD-UHFFFAOYSA-N
XLogP5.53
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[5-methyl-4-[[methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide (CID 42376058) is N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide is Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1ccc2c(c1)CCO2.
What is the InChIKey of N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?
The InChIKey is PJGDBMQIQWVCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-17-23(15-29(2)14-18-7-8-24-19(13-18)9-11-31-24)28-26(32-17)21-5-3-4-6-22(21)27-25(30)20-10-12-33-16-20/h3-8,10,12-13,16H,9,11,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?
N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 42376058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).