N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide

C22H28N4O3S — CID 164890391

IUPACN-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(CN1CCOCC1)Nc1cccc(-c2csc(NC(=O)C3CCCCC3)n2)c1
InChIInChI=1S/C22H28N4O3S/c27-20(14-26-9-11-29-12-10-26)23-18-8-4-7-17(13-18)19-15-30-22(24-19)25-21(28)16-5-2-1-3-6-16/h4,7-8,13,15-16H,1-3,5-6,9-12,14H2,(H,23,27)(H,24,25,28)
InChIKeyHQIFOAYKDLEXJM-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.60
Rot. Bonds6

About N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide

N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide (PubChem CID 164890391) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
PubChem CID164890391
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
SMILESO=C(CN1CCOCC1)Nc1cccc(-c2csc(NC(=O)C3CCCCC3)n2)c1
InChIInChI=1S/C22H28N4O3S/c27-20(14-26-9-11-29-12-10-26)23-18-8-4-7-17(13-18)19-15-30-22(24-19)25-21(28)16-5-2-1-3-6-16/h4,7-8,13,15-16H,1-3,5-6,9-12,14H2,(H,23,27)(H,24,25,28)
InChIKeyHQIFOAYKDLEXJM-UHFFFAOYSA-N
XLogP3.60
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide (CID 164890391) is N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide is O=C(CN1CCOCC1)Nc1cccc(-c2csc(NC(=O)C3CCCCC3)n2)c1.
What is the InChIKey of N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is HQIFOAYKDLEXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-20(14-26-9-11-29-12-10-26)23-18-8-4-7-17(13-18)19-15-30-22(24-19)25-21(28)16-5-2-1-3-6-16/h4,7-8,13,15-16H,1-3,5-6,9-12,14H2,(H,23,27)(H,24,25,28).
What are the key properties of N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide?
N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 164890391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).