N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide

C29H35F2N3O6S — CID 146636889

IUPACN-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide
SMILESCOc1ccccc1C(CN(C)C1=C(C(=O)N(C=O)C2CC(F)(F)C2)C(C)C(c2ncco2)S1)OC1CCOCC1
InChIInChI=1S/C29H35F2N3O6S/c1-18-24(27(36)34(17-35)19-14-29(30,31)15-19)28(41-25(18)26-32-10-13-39-26)33(2)16-23(40-20-8-11-38-12-9-20)21-6-4-5-7-22(21)37-3/h4-7,10,13,17-20,23,25H,8-9,11-12,14-16H2,1-3H3
InChIKeyVLFIPCIDMRGJMZ-UHFFFAOYSA-N
MW591.68 g/mol
LogP4.97
Rot. Bonds11

About N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide

N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide (PubChem CID 146636889) has the molecular formula C29H35F2N3O6S and a molecular weight of 591.68 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide
PubChem CID146636889
Molecular FormulaC29H35F2N3O6S
Molecular Weight591.68 g/mol
Exact Mass591.22
IUPAC NameN-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide
SMILESCOc1ccccc1C(CN(C)C1=C(C(=O)N(C=O)C2CC(F)(F)C2)C(C)C(c2ncco2)S1)OC1CCOCC1
InChIInChI=1S/C29H35F2N3O6S/c1-18-24(27(36)34(17-35)19-14-29(30,31)15-19)28(41-25(18)26-32-10-13-39-26)33(2)16-23(40-20-8-11-38-12-9-20)21-6-4-5-7-22(21)37-3/h4-7,10,13,17-20,23,25H,8-9,11-12,14-16H2,1-3H3
InChIKeyVLFIPCIDMRGJMZ-UHFFFAOYSA-N
XLogP4.97
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide (CID 146636889) is N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide is COc1ccccc1C(CN(C)C1=C(C(=O)N(C=O)C2CC(F)(F)C2)C(C)C(c2ncco2)S1)OC1CCOCC1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide?
The InChIKey is VLFIPCIDMRGJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N3O6S/c1-18-24(27(36)34(17-35)19-14-29(30,31)15-19)28(41-25(18)26-32-10-13-39-26)33(2)16-23(40-20-8-11-38-12-9-20)21-6-4-5-7-22(21)37-3/h4-7,10,13,17-20,23,25H,8-9,11-12,14-16H2,1-3H3.
What are the key properties of N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide?
N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide has a molecular weight of 591.68 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-N-formyl-5-[[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-methylamino]-3-methyl-2-(1,3-oxazol-2-yl)-2,3-dihydrothiophene-4-carboxamide is sourced from PubChem (CID 146636889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).