2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide

C28H41FN4O3 — CID 45111950

IUPAC2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESCC1(C)C[C@@H](CC(=O)NC2CCC(CCN3CCN(c4noc5ccc(F)cc45)CC3)CC2)CCO1
InChIInChI=1S/C28H41FN4O3/c1-28(2)19-21(10-16-35-28)17-26(34)30-23-6-3-20(4-7-23)9-11-32-12-14-33(15-13-32)27-24-18-22(29)5-8-25(24)36-31-27/h5,8,18,20-21,23H,3-4,6-7,9-17,19H2,1-2H3,(H,30,34)/t20?,21-,23?/m1/s1
InChIKeyQHAALQIQOVFKCC-WQMHRJNTSA-N
MW500.66 g/mol
LogP4.75
Rot. Bonds7

About 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide

2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide (PubChem CID 45111950) has the molecular formula C28H41FN4O3 and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
PubChem CID45111950
Molecular FormulaC28H41FN4O3
Molecular Weight500.66 g/mol
Exact Mass500.32
IUPAC Name2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESCC1(C)C[C@@H](CC(=O)NC2CCC(CCN3CCN(c4noc5ccc(F)cc45)CC3)CC2)CCO1
InChIInChI=1S/C28H41FN4O3/c1-28(2)19-21(10-16-35-28)17-26(34)30-23-6-3-20(4-7-23)9-11-32-12-14-33(15-13-32)27-24-18-22(29)5-8-25(24)36-31-27/h5,8,18,20-21,23H,3-4,6-7,9-17,19H2,1-2H3,(H,30,34)/t20?,21-,23?/m1/s1
InChIKeyQHAALQIQOVFKCC-WQMHRJNTSA-N
XLogP4.75
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide (CID 45111950) is 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide is CC1(C)C[C@@H](CC(=O)NC2CCC(CCN3CCN(c4noc5ccc(F)cc45)CC3)CC2)CCO1.
What is the InChIKey of 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is QHAALQIQOVFKCC-WQMHRJNTSA-N. The full InChI is InChI=1S/C28H41FN4O3/c1-28(2)19-21(10-16-35-28)17-26(34)30-23-6-3-20(4-7-23)9-11-32-12-14-33(15-13-32)27-24-18-22(29)5-8-25(24)36-31-27/h5,8,18,20-21,23H,3-4,6-7,9-17,19H2,1-2H3,(H,30,34)/t20?,21-,23?/m1/s1.
What are the key properties of 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide?
2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 500.66 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyloxan-4-yl]-N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 45111950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).