bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile

C34H41N5O10S — CID 68920961

IUPACbis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ncc(C#N)s4)CC3)noc12.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H33N5O2S.2C4H4O4/c1-30(2)15-22-24(32-17-19-3-4-19)8-6-21-23(29-33-26(21)22)7-5-18-9-11-31(12-10-18)16-25-28-14-20(13-27)34-25;2*5-3(6)1-2-4(7)8/h6,8,14,18-19H,3-5,7,9-12,15-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyQGWAVUIBHKCJID-UHFFFAOYSA-N
MW711.79 g/mol
LogP4.27
Rot. Bonds14

About bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile

bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile (PubChem CID 68920961) has the molecular formula C34H41N5O10S and a molecular weight of 711.79 g/mol. Its IUPAC name is bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Namebis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile
PubChem CID68920961
Molecular FormulaC34H41N5O10S
Molecular Weight711.79 g/mol
Exact Mass711.26
IUPAC Namebis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ncc(C#N)s4)CC3)noc12.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H33N5O2S.2C4H4O4/c1-30(2)15-22-24(32-17-19-3-4-19)8-6-21-23(29-33-26(21)22)7-5-18-9-11-31(12-10-18)16-25-28-14-20(13-27)34-25;2*5-3(6)1-2-4(7)8/h6,8,14,18-19H,3-5,7,9-12,15-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyQGWAVUIBHKCJID-UHFFFAOYSA-N
XLogP4.27
TPSA227.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.79
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile (CID 68920961) is bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ncc(C#N)s4)CC3)noc12.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is QGWAVUIBHKCJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S.2C4H4O4/c1-30(2)15-22-24(32-17-19-3-4-19)8-6-21-23(29-33-26(21)22)7-5-18-9-11-31(12-10-18)16-25-28-14-20(13-27)34-25;2*5-3(6)1-2-4(7)8/h6,8,14,18-19H,3-5,7,9-12,15-17H2,1-2H3;2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile?
bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 711.79 g/mol, XLogP of 4.27, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 68920961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).