N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide

C26H28ClNO4S — CID 44581481

IUPACN-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(C1CCC2(CC1)OCCO2)C(CO)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO4S/c27-19-7-5-18(6-8-19)15-21(16-29)28(20-9-11-26(12-10-20)31-13-14-32-26)25(30)23-17-33-24-4-2-1-3-22(23)24/h1-8,17,20-21,29H,9-16H2
InChIKeyVTZPWCWJBVZCSF-UHFFFAOYSA-N
MW486.03 g/mol
LogP5.29
Rot. Bonds6

About N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide

N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (PubChem CID 44581481) has the molecular formula C26H28ClNO4S and a molecular weight of 486.03 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
PubChem CID44581481
Molecular FormulaC26H28ClNO4S
Molecular Weight486.03 g/mol
Exact Mass485.14
IUPAC NameN-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(C1CCC2(CC1)OCCO2)C(CO)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO4S/c27-19-7-5-18(6-8-19)15-21(16-29)28(20-9-11-26(12-10-20)31-13-14-32-26)25(30)23-17-33-24-4-2-1-3-22(23)24/h1-8,17,20-21,29H,9-16H2
InChIKeyVTZPWCWJBVZCSF-UHFFFAOYSA-N
XLogP5.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.03
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-N-(4-chlorophenethyl)-N-(4-hydroxycyclohexyl)benzo[b]thiophene-3-carboxamide
CID 44589669
Methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate
CID 44581482
N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
CID 44581545
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
CID 44581546
N-(4-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589704
cis-N-(4-chlorophenethyl)-N-(1-oxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589743
N-(2-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589864
N-(2-(4-chlorophenyl)propyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589865
N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589920
N-(2-(4-chlorophenyl)-2-methylpropyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589921
ethyl 2-(N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamido)-3-(4-chlorophenyl)propanoate
CID 44589976
methyl 2-(N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamido)-3-cyclohexylpropanoate
CID 44589977

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (CID 44581481) is N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is O=C(c1csc2ccccc12)N(C1CCC2(CC1)OCCO2)C(CO)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is VTZPWCWJBVZCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO4S/c27-19-7-5-18(6-8-19)15-21(16-29)28(20-9-11-26(12-10-20)31-13-14-32-26)25(30)23-17-33-24-4-2-1-3-22(23)24/h1-8,17,20-21,29H,9-16H2.
What are the key properties of N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 486.03 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44581481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).