5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

C24H22N4O2S — CID 159211093

IUPAC5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#N)c3)cs2)[C@H](c2ccc(OC)cc2)C(=O)N1C
InChIInChI=1S/C24H22N4O2S/c1-24(20-9-18(14-31-20)17-8-15(11-25)12-27-13-17)10-21(26)28(2)23(29)22(24)16-4-6-19(30-3)7-5-16/h4-9,12-14,22,26H,10H2,1-3H3/b26-21-/t22-,24-/m1/s1
InChIKeyKQMRPUHFZZIWQT-IRKUQTTGSA-N
MW430.53 g/mol
LogP4.57
Rot. Bonds4

About 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 159211093) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
PubChem CID159211093
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#N)c3)cs2)[C@H](c2ccc(OC)cc2)C(=O)N1C
InChIInChI=1S/C24H22N4O2S/c1-24(20-9-18(14-31-20)17-8-15(11-25)12-27-13-17)10-21(26)28(2)23(29)22(24)16-4-6-19(30-3)7-5-16/h4-9,12-14,22,26H,10H2,1-3H3/b26-21-/t22-,24-/m1/s1
InChIKeyKQMRPUHFZZIWQT-IRKUQTTGSA-N
XLogP4.57
TPSA90.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 159211093) is 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is [H]/N=C1/C[C@](C)(c2cc(-c3cncc(C#N)c3)cs2)[C@H](c2ccc(OC)cc2)C(=O)N1C.
What is the InChIKey of 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The InChIKey is KQMRPUHFZZIWQT-IRKUQTTGSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-24(20-9-18(14-31-20)17-8-15(11-25)12-27-13-17)10-21(26)28(2)23(29)22(24)16-4-6-19(30-3)7-5-16/h4-9,12-14,22,26H,10H2,1-3H3/b26-21-/t22-,24-/m1/s1.
What are the key properties of 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 430.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S,4S)-6-imino-3-(4-methoxyphenyl)-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 159211093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).