3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

C23H28N4O3S — CID 98126411

IUPAC3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCC1CCC(c2c(C(=O)N(C)Cc3nonc3C)sc3ccccc23)CC1
InChIInChI=1S/C23H28N4O3S/c1-14-19(26-30-25-14)13-27(3)23(29)22-21(18-6-4-5-7-20(18)31-22)17-10-8-16(9-11-17)12-24-15(2)28/h4-7,16-17H,8-13H2,1-3H3,(H,24,28)
InChIKeyABKBOHBQDXNDRO-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.27
Rot. Bonds6

About 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 98126411) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID98126411
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCC1CCC(c2c(C(=O)N(C)Cc3nonc3C)sc3ccccc23)CC1
InChIInChI=1S/C23H28N4O3S/c1-14-19(26-30-25-14)13-27(3)23(29)22-21(18-6-4-5-7-20(18)31-22)17-10-8-16(9-11-17)12-24-15(2)28/h4-7,16-17H,8-13H2,1-3H3,(H,24,28)
InChIKeyABKBOHBQDXNDRO-UHFFFAOYSA-N
XLogP4.27
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 26225884
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CID 26358290
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CID 26358294
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CID 45215264
CID 45215264
CID 95830464
CID 95830464
CID 95830465
CID 95830465
CID 95830670
CID 95830670
CID 95830671
CID 95830671
CID 95830894
CID 95830894
CID 95830895
CID 95830895
CID 95830904
CID 95830904

Frequently Asked Questions

What is the IUPAC name of 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 98126411) is 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is CC(=O)NCC1CCC(c2c(C(=O)N(C)Cc3nonc3C)sc3ccccc23)CC1.
What is the InChIKey of 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ABKBOHBQDXNDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-14-19(26-30-25-14)13-27(3)23(29)22-21(18-6-4-5-7-20(18)31-22)17-10-8-16(9-11-17)12-24-15(2)28/h4-7,16-17H,8-13H2,1-3H3,(H,24,28).
What are the key properties of 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(acetamidomethyl)cyclohexyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 98126411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).