bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile

C33H43ClN6O10S — CID 171714151

IUPACbis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H35ClN6O2S.2C4H4O4/c1-17(13-33-2)30-18-3-5-19(6-4-18)31-23-11-20(21(26)12-28-23)22-14-35-24(32-22)29-16-25(15-27)7-9-34-10-8-25;2*5-3(6)1-2-4(7)8/h11-12,14,17-19,30H,3-10,13,16H2,1-2H3,(H,28,31)(H,29,32);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t17-,18?,19?;;/m1../s1
InChIKeyXHSYQAXIGPUZJE-UDPCVYEPSA-N
MW751.26 g/mol
LogP4.36
Rot. Bonds14

About bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile

bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile (PubChem CID 171714151) has the molecular formula C33H43ClN6O10S and a molecular weight of 751.26 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile
PubChem CID171714151
Molecular FormulaC33H43ClN6O10S
Molecular Weight751.26 g/mol
Exact Mass750.24
IUPAC Namebis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H35ClN6O2S.2C4H4O4/c1-17(13-33-2)30-18-3-5-19(6-4-18)31-23-11-20(21(26)12-28-23)22-14-35-24(32-22)29-16-25(15-27)7-9-34-10-8-25;2*5-3(6)1-2-4(7)8/h11-12,14,17-19,30H,3-10,13,16H2,1-2H3,(H,28,31)(H,29,32);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t17-,18?,19?;;/m1../s1
InChIKeyXHSYQAXIGPUZJE-UDPCVYEPSA-N
XLogP4.36
TPSA253.32 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.26
LogP ≤ 54.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile (CID 171714151) is bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile is COC[C@@H](C)NC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is XHSYQAXIGPUZJE-UDPCVYEPSA-N. The full InChI is InChI=1S/C25H35ClN6O2S.2C4H4O4/c1-17(13-33-2)30-18-3-5-19(6-4-18)31-23-11-20(21(26)12-28-23)22-14-35-24(32-22)29-16-25(15-27)7-9-34-10-8-25;2*5-3(6)1-2-4(7)8/h11-12,14,17-19,30H,3-10,13,16H2,1-2H3,(H,28,31)(H,29,32);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t17-,18?,19?;;/m1../s1.
What are the key properties of bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile?
bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 751.26 g/mol, XLogP of 4.36, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 171714151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).