5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

C21H31N3O3S — CID 110201678

IUPAC5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccc(C(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)s1
InChIInChI=1S/C21H31N3O3S/c1-16-6-7-18(28-16)21(27)24-13-8-17(9-14-24)20(26)23-12-5-3-2-4-11-22-19(25)10-15-23/h6-7,17H,2-5,8-15H2,1H3,(H,22,25)
InChIKeyMKPUEZAMNDLTDN-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.82
Rot. Bonds2

About 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201678) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201678
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCc1ccc(C(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)s1
InChIInChI=1S/C21H31N3O3S/c1-16-6-7-18(28-16)21(27)24-13-8-17(9-14-24)20(26)23-12-5-3-2-4-11-22-19(25)10-15-23/h6-7,17H,2-5,8-15H2,1H3,(H,22,25)
InChIKeyMKPUEZAMNDLTDN-UHFFFAOYSA-N
XLogP2.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201678) is 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is Cc1ccc(C(=O)N2CCC(C(=O)N3CCCCCCNC(=O)CC3)CC2)s1.
What is the InChIKey of 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is MKPUEZAMNDLTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-16-6-7-18(28-16)21(27)24-13-8-17(9-14-24)20(26)23-12-5-3-2-4-11-22-19(25)10-15-23/h6-7,17H,2-5,8-15H2,1H3,(H,22,25).
What are the key properties of 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 405.56 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-methylthiophene-2-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).