5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H29N3O3S — CID 169410636

IUPAC5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NC3CCC(C(=O)N4CCNC(=O)C4)CC3)cc2C1
InChIInChI=1S/C21H29N3O3S/c1-13-2-7-17-15(10-13)11-18(28-17)20(26)23-16-5-3-14(4-6-16)21(27)24-9-8-22-19(25)12-24/h11,13-14,16H,2-10,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyPTJOZNZPPFBEOX-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.12
Rot. Bonds3

About 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 169410636) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID169410636
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC1CCc2sc(C(=O)NC3CCC(C(=O)N4CCNC(=O)C4)CC3)cc2C1
InChIInChI=1S/C21H29N3O3S/c1-13-2-7-17-15(10-13)11-18(28-17)20(26)23-16-5-3-14(4-6-16)21(27)24-9-8-22-19(25)12-24/h11,13-14,16H,2-10,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyPTJOZNZPPFBEOX-UHFFFAOYSA-N
XLogP2.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 169410636) is 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC1CCc2sc(C(=O)NC3CCC(C(=O)N4CCNC(=O)C4)CC3)cc2C1.
What is the InChIKey of 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is PTJOZNZPPFBEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-13-2-7-17-15(10-13)11-18(28-17)20(26)23-16-5-3-14(4-6-16)21(27)24-9-8-22-19(25)12-24/h11,13-14,16H,2-10,12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(3-oxopiperazine-1-carbonyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 169410636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).