N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C23H24N2O3S — CID 86806984

IUPACN-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(C)N(Cc1ccccn1)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C23H24N2O3S/c1-23(2,3)25(15-17-6-4-5-11-24-17)22(26)21-10-9-20(29-21)16-7-8-18-19(14-16)28-13-12-27-18/h4-11,14H,12-13,15H2,1-3H3
InChIKeyQCMJGPHPCFQRKW-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.02
Rot. Bonds4

About N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 86806984) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
PubChem CID86806984
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC NameN-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(C)N(Cc1ccccn1)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C23H24N2O3S/c1-23(2,3)25(15-17-6-4-5-11-24-17)22(26)21-10-9-20(29-21)16-7-8-18-19(14-16)28-13-12-27-18/h4-11,14H,12-13,15H2,1-3H3
InChIKeyQCMJGPHPCFQRKW-UHFFFAOYSA-N
XLogP5.02
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 86806984) is N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is CC(C)(C)N(Cc1ccccn1)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is QCMJGPHPCFQRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-23(2,3)25(15-17-6-4-5-11-24-17)22(26)21-10-9-20(29-21)16-7-8-18-19(14-16)28-13-12-27-18/h4-11,14H,12-13,15H2,1-3H3.
What are the key properties of N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 86806984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).