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

C33H40N4O2S — CID 11180450

IUPAC3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile
SMILESCCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(-c4cccc(C#N)c4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C33H40N4O2S/c1-4-19-39-31-14-20-40-32(31)33(38)35-15-12-30(13-16-35)36-17-18-37(24(2)23-36)25(3)27-8-10-28(11-9-27)29-7-5-6-26(21-29)22-34/h5-11,14,20-21,24-25,30H,4,12-13,15-19,23H2,1-3H3/t24-,25+/m1/s1
InChIKeyKTLZURZEOPZMKJ-RPBOFIJWSA-N
MW556.78 g/mol
LogP6.45
Rot. Bonds8

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

3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile (PubChem CID 11180450) has the molecular formula C33H40N4O2S and a molecular weight of 556.78 g/mol. Its IUPAC name is 3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile
PubChem CID11180450
Molecular FormulaC33H40N4O2S
Molecular Weight556.78 g/mol
Exact Mass556.29
IUPAC Name3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile
SMILESCCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(-c4cccc(C#N)c4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C33H40N4O2S/c1-4-19-39-31-14-20-40-32(31)33(38)35-15-12-30(13-16-35)36-17-18-37(24(2)23-36)25(3)27-8-10-28(11-9-27)29-7-5-6-26(21-29)22-34/h5-11,14,20-21,24-25,30H,4,12-13,15-19,23H2,1-3H3/t24-,25+/m1/s1
InChIKeyKTLZURZEOPZMKJ-RPBOFIJWSA-N
XLogP6.45
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile (CID 11180450) is 3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile is CCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(-c4cccc(C#N)c4)cc3)[C@H](C)C2)CC1.
What is the InChIKey of 3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile?
The InChIKey is KTLZURZEOPZMKJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H40N4O2S/c1-4-19-39-31-14-20-40-32(31)33(38)35-15-12-30(13-16-35)36-17-18-37(24(2)23-36)25(3)27-8-10-28(11-9-27)29-7-5-6-26(21-29)22-34/h5-11,14,20-21,24-25,30H,4,12-13,15-19,23H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of 3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile?
3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile has a molecular weight of 556.78 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-[(2R)-2-methyl-4-[1-(3-propoxythiophene-2-carbonyl)piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 11180450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).