N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide

C23H34N4O4 — CID 90867349

IUPACN-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide
SMILESCC(C)CC(NC(=O)c1cccc(N2CCNCC2)c1)C(=O)N[C@@H]1C(=O)COC[C@H]1C
InChIInChI=1S/C23H34N4O4/c1-15(2)11-19(23(30)26-21-16(3)13-31-14-20(21)28)25-22(29)17-5-4-6-18(12-17)27-9-7-24-8-10-27/h4-6,12,15-16,19,21,24H,7-11,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,19?,21+/m1/s1
InChIKeyCEWOZZKZGMDNRH-SZBOGAFOSA-N
MW430.55 g/mol
LogP0.96
Rot. Bonds7

About N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide

N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide (PubChem CID 90867349) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide
PubChem CID90867349
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC NameN-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide
SMILESCC(C)CC(NC(=O)c1cccc(N2CCNCC2)c1)C(=O)N[C@@H]1C(=O)COC[C@H]1C
InChIInChI=1S/C23H34N4O4/c1-15(2)11-19(23(30)26-21-16(3)13-31-14-20(21)28)25-22(29)17-5-4-6-18(12-17)27-9-7-24-8-10-27/h4-6,12,15-16,19,21,24H,7-11,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,19?,21+/m1/s1
InChIKeyCEWOZZKZGMDNRH-SZBOGAFOSA-N
XLogP0.96
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide?
The IUPAC name of N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide (CID 90867349) is N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide?
The canonical SMILES for N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide is CC(C)CC(NC(=O)c1cccc(N2CCNCC2)c1)C(=O)N[C@@H]1C(=O)COC[C@H]1C.
What is the InChIKey of N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide?
The InChIKey is CEWOZZKZGMDNRH-SZBOGAFOSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-15(2)11-19(23(30)26-21-16(3)13-31-14-20(21)28)25-22(29)17-5-4-6-18(12-17)27-9-7-24-8-10-27/h4-6,12,15-16,19,21,24H,7-11,13-14H2,1-3H3,(H,25,29)(H,26,30)/t16-,19?,21+/m1/s1.
What are the key properties of N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide?
N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide has a molecular weight of 430.55 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-[[(3S,4S)-3-methyl-5-oxooxan-4-yl]amino]-1-oxopentan-2-yl]-3-piperazin-1-ylbenzamide is sourced from PubChem (CID 90867349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).