N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide

C21H28N4OS — CID 9012573

IUPACN-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=N\N2[C@H](C)CCC[C@@H]2C)cs1
InChIInChI=1S/C21H28N4OS/c1-14-9-10-20(11-15(14)2)24(18(5)26)21-23-19(13-27-21)12-22-25-16(3)7-6-8-17(25)4/h9-13,16-17H,6-8H2,1-5H3/b22-12-/t16-,17+
InChIKeyDAOVDPMMCLLXAO-DJQLGGTQSA-N
MW384.55 g/mol
LogP5.04
Rot. Bonds4

About N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide

N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 9012573) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID9012573
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC NameN-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=N\N2[C@H](C)CCC[C@@H]2C)cs1
InChIInChI=1S/C21H28N4OS/c1-14-9-10-20(11-15(14)2)24(18(5)26)21-23-19(13-27-21)12-22-25-16(3)7-6-8-17(25)4/h9-13,16-17H,6-8H2,1-5H3/b22-12-/t16-,17+
InChIKeyDAOVDPMMCLLXAO-DJQLGGTQSA-N
XLogP5.04
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide (CID 9012573) is N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=N\N2[C@H](C)CCC[C@@H]2C)cs1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is DAOVDPMMCLLXAO-DJQLGGTQSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-14-9-10-20(11-15(14)2)24(18(5)26)21-23-19(13-27-21)12-22-25-16(3)7-6-8-17(25)4/h9-13,16-17H,6-8H2,1-5H3/b22-12-/t16-,17+.
What are the key properties of N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide?
N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 384.55 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[4-[(Z)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 9012573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).