3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile

C31H36N4O2S — CID 142987466

IUPAC3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCOc1ccsc1C(=O)N1CCC(N2CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)CC2)CC1
InChIInChI=1S/C31H36N4O2S/c1-2-19-37-29-12-20-38-30(29)31(36)35-13-10-28(11-14-35)34-17-15-33(16-18-34)23-24-6-8-26(9-7-24)27-5-3-4-25(21-27)22-32/h3-9,12,20-21,28H,2,10-11,13-19,23H2,1H3
InChIKeyATBWARLZJCPPRQ-UHFFFAOYSA-N
MW528.72 g/mol
LogP5.50
Rot. Bonds8

About 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile

3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 142987466) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile
PubChem CID142987466
Molecular FormulaC31H36N4O2S
Molecular Weight528.72 g/mol
Exact Mass528.26
IUPAC Name3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile
SMILESCCCOc1ccsc1C(=O)N1CCC(N2CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)CC2)CC1
InChIInChI=1S/C31H36N4O2S/c1-2-19-37-29-12-20-38-30(29)31(36)35-13-10-28(11-14-35)34-17-15-33(16-18-34)23-24-6-8-26(9-7-24)27-5-3-4-25(21-27)22-32/h3-9,12,20-21,28H,2,10-11,13-19,23H2,1H3
InChIKeyATBWARLZJCPPRQ-UHFFFAOYSA-N
XLogP5.50
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile (CID 142987466) is 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile is CCCOc1ccsc1C(=O)N1CCC(N2CCN(Cc3ccc(-c4cccc(C#N)c4)cc3)CC2)CC1.
What is the InChIKey of 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is ATBWARLZJCPPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-2-19-37-29-12-20-38-30(29)31(36)35-13-10-28(11-14-35)34-17-15-33(16-18-34)23-24-6-8-26(9-7-24)27-5-3-4-25(21-27)22-32/h3-9,12,20-21,28H,2,10-11,13-19,23H2,1H3.
What are the key properties of 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile?
3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 528.72 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 142987466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).