N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C28H37N5O4S — CID 46889752

IUPACN-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESCC[C@@H]1OCC(=O)[C@H]1NC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C28H37N5O4S/c1-3-23-24(22(34)17-37-23)30-26(36)28(11-5-4-6-12-28)31-25(35)20-9-7-19(8-10-20)21-18-38-27(29-21)33-15-13-32(2)14-16-33/h7-10,18,23-24H,3-6,11-17H2,1-2H3,(H,30,36)(H,31,35)/t23-,24+/m0/s1
InChIKeyBXZBNVSSBNQNPK-BJKOFHAPSA-N
MW539.70 g/mol
LogP2.86
Rot. Bonds7

About N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 46889752) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
PubChem CID46889752
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC NameN-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
SMILESCC[C@@H]1OCC(=O)[C@H]1NC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)CCCCC1
InChIInChI=1S/C28H37N5O4S/c1-3-23-24(22(34)17-37-23)30-26(36)28(11-5-4-6-12-28)31-25(35)20-9-7-19(8-10-20)21-18-38-27(29-21)33-15-13-32(2)14-16-33/h7-10,18,23-24H,3-6,11-17H2,1-2H3,(H,30,36)(H,31,35)/t23-,24+/m0/s1
InChIKeyBXZBNVSSBNQNPK-BJKOFHAPSA-N
XLogP2.86
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 46889752) is N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CC[C@@H]1OCC(=O)[C@H]1NC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCN(C)CC4)n3)cc2)CCCCC1.
What is the InChIKey of N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
The InChIKey is BXZBNVSSBNQNPK-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-3-23-24(22(34)17-37-23)30-26(36)28(11-5-4-6-12-28)31-25(35)20-9-7-19(8-10-20)21-18-38-27(29-21)33-15-13-32(2)14-16-33/h7-10,18,23-24H,3-6,11-17H2,1-2H3,(H,30,36)(H,31,35)/t23-,24+/m0/s1.
What are the key properties of N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?
N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 539.70 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 46889752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).