butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal

C32H57N5O4S — CID 142454570

IUPACbutane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal
SMILESCC.CCCC.CCc1ccc2nc(CCC(=O)NC(CNC)C3CCOCC3)sc2c1.CNC/C=C/C=O.NC=O
InChIInChI=1S/C20H29N3O2S.C5H9NO.C4H10.C2H6.CH3NO/c1-3-14-4-5-16-18(12-14)26-20(23-16)7-6-19(24)22-17(13-21-2)15-8-10-25-11-9-15;1-6-4-2-3-5-7;1-3-4-2;1-2;2-1-3/h4-5,12,15,17,21H,3,6-11,13H2,1-2H3,(H,22,24);2-3,5-6H,4H2,1H3;3-4H2,1-2H3;1-2H3;1H,(H2,2,3)/b;3-2+;;;
InChIKeyWCQMSXMCNSTXIL-LGGQBIODSA-N
MW607.91 g/mol
LogP4.82
Rot. Bonds12

About butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal

butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal (PubChem CID 142454570) has the molecular formula C32H57N5O4S and a molecular weight of 607.91 g/mol. Its IUPAC name is butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal.

Molecular Properties

Compound Namebutane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal
PubChem CID142454570
Molecular FormulaC32H57N5O4S
Molecular Weight607.91 g/mol
Exact Mass607.41
IUPAC Namebutane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal
SMILESCC.CCCC.CCc1ccc2nc(CCC(=O)NC(CNC)C3CCOCC3)sc2c1.CNC/C=C/C=O.NC=O
InChIInChI=1S/C20H29N3O2S.C5H9NO.C4H10.C2H6.CH3NO/c1-3-14-4-5-16-18(12-14)26-20(23-16)7-6-19(24)22-17(13-21-2)15-8-10-25-11-9-15;1-6-4-2-3-5-7;1-3-4-2;1-2;2-1-3/h4-5,12,15,17,21H,3,6-11,13H2,1-2H3,(H,22,24);2-3,5-6H,4H2,1H3;3-4H2,1-2H3;1-2H3;1H,(H2,2,3)/b;3-2+;;;
InChIKeyWCQMSXMCNSTXIL-LGGQBIODSA-N
XLogP4.82
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.91
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(1S)-1-cyclohexyl-2-(prop-2-enoylamino)ethyl]amino]-3-(6-ethyl-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]butanamide
CID 167016826
6-amino-N-benzhydrylhexanamide;N-(1-cyclopentylethyl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide;formamide;propanamide
CID 142442577
N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide
CID 174993286
(2S)-N-[(1R)-5-(diethylaminomethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-5-(diethylaminomethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-5-(diethylaminomethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-5-(diethylaminomethyl)-1-(oxan-4-yl)-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 158888772
2-cyano-N-[2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]prop-2-enamide
CID 167016906
N-[1-cyclohexyl-2-(ethynylsulfonylamino)ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142454508
(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide
CID 142455047
N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 167016909
(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
CID 157484843
N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-[(dimethylamino)methyl]prop-2-enamide
CID 167016961
N-[(2S)-2-cyclohexyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]ethyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
CID 167016542
N-[(2S)-2-[[(2S)-2-(butan-2-ylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(oxan-4-yl)ethyl]-4-piperidin-1-ylbutanamide
CID 142454492

Frequently Asked Questions

What is the IUPAC name of butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal?
The IUPAC name of butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal (CID 142454570) is butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal.
What is the SMILES notation for butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal?
The canonical SMILES for butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal is CC.CCCC.CCc1ccc2nc(CCC(=O)NC(CNC)C3CCOCC3)sc2c1.CNC/C=C/C=O.NC=O.
What is the InChIKey of butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal?
The InChIKey is WCQMSXMCNSTXIL-LGGQBIODSA-N. The full InChI is InChI=1S/C20H29N3O2S.C5H9NO.C4H10.C2H6.CH3NO/c1-3-14-4-5-16-18(12-14)26-20(23-16)7-6-19(24)22-17(13-21-2)15-8-10-25-11-9-15;1-6-4-2-3-5-7;1-3-4-2;1-2;2-1-3/h4-5,12,15,17,21H,3,6-11,13H2,1-2H3,(H,22,24);2-3,5-6H,4H2,1H3;3-4H2,1-2H3;1-2H3;1H,(H2,2,3)/b;3-2+;;;.
What are the key properties of butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal?
butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal has a molecular weight of 607.91 g/mol, XLogP of 4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;3-(6-ethyl-1,3-benzothiazol-2-yl)-N-[2-(methylamino)-1-(oxan-4-yl)ethyl]propanamide;formamide;(E)-4-(methylamino)but-2-enal is sourced from PubChem (CID 142454570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).