N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide

C23H27N3O3S — CID 56572728

IUPACN-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide
SMILESN#CCCN(C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C1CCOCC1
InChIInChI=1S/C23H27N3O3S/c24-9-4-10-26(19-7-13-28-14-8-19)22(27)21-17-20(18-5-2-1-3-6-18)23(30-21)25-11-15-29-16-12-25/h1-3,5-6,17,19H,4,7-8,10-16H2
InChIKeyVAKLCALBBAXDTQ-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.79
Rot. Bonds6

About N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide

N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide (PubChem CID 56572728) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide
PubChem CID56572728
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide
SMILESN#CCCN(C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C1CCOCC1
InChIInChI=1S/C23H27N3O3S/c24-9-4-10-26(19-7-13-28-14-8-19)22(27)21-17-20(18-5-2-1-3-6-18)23(30-21)25-11-15-29-16-12-25/h1-3,5-6,17,19H,4,7-8,10-16H2
InChIKeyVAKLCALBBAXDTQ-UHFFFAOYSA-N
XLogP3.79
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide (CID 56572728) is N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide is N#CCCN(C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C1CCOCC1.
What is the InChIKey of N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide?
The InChIKey is VAKLCALBBAXDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c24-9-4-10-26(19-7-13-28-14-8-19)22(27)21-17-20(18-5-2-1-3-6-18)23(30-21)25-11-15-29-16-12-25/h1-3,5-6,17,19H,4,7-8,10-16H2.
What are the key properties of N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide?
N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-5-morpholin-4-yl-N-(oxan-4-yl)-4-phenylthiophene-2-carboxamide is sourced from PubChem (CID 56572728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).