butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile

C29H51N5O3S — CID 142454852

IUPACbutane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile
SMILESC=C(C#N)CC(NC)C(C)CC.C=O.CCCC.CCc1ccc2nc(CCC=O)sc2c1.CN.NC=O
InChIInChI=1S/C12H13NOS.C10H18N2.C4H10.CH3NO.CH5N.CH2O/c1-2-9-5-6-10-11(8-9)15-12(13-10)4-3-7-14;1-5-9(3)10(12-4)6-8(2)7-11;1-3-4-2;2-1-3;2*1-2/h5-8H,2-4H2,1H3;9-10,12H,2,5-6H2,1,3-4H3;3-4H2,1-2H3;1H,(H2,2,3);2H2,1H3;1H2
InChIKeyVTUATRYGRCQYPJ-UHFFFAOYSA-N
MW549.83 g/mol
LogP5.38
Rot. Bonds10

About butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile

butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile (PubChem CID 142454852) has the molecular formula C29H51N5O3S and a molecular weight of 549.83 g/mol. Its IUPAC name is butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile.

Molecular Properties

Compound Namebutane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile
PubChem CID142454852
Molecular FormulaC29H51N5O3S
Molecular Weight549.83 g/mol
Exact Mass549.37
IUPAC Namebutane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile
SMILESC=C(C#N)CC(NC)C(C)CC.C=O.CCCC.CCc1ccc2nc(CCC=O)sc2c1.CN.NC=O
InChIInChI=1S/C12H13NOS.C10H18N2.C4H10.CH3NO.CH5N.CH2O/c1-2-9-5-6-10-11(8-9)15-12(13-10)4-3-7-14;1-5-9(3)10(12-4)6-8(2)7-11;1-3-4-2;2-1-3;2*1-2/h5-8H,2-4H2,1H3;9-10,12H,2,5-6H2,1,3-4H3;3-4H2,1-2H3;1H,(H2,2,3);2H2,1H3;1H2
InChIKeyVTUATRYGRCQYPJ-UHFFFAOYSA-N
XLogP5.38
TPSA151.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.83
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanododec-1-en-4-yl)-3-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 167016909
4-benzyl-N,N-diethyl-6-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylidenehexan-1-amine;ethenamine;formaldehyde;formamide;methanamine;N-methylmethanamine
CID 142454773
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
(2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 159755020
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
(3R)-5-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylhex-5-enamide
CID 139050637
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide
CID 148514767
3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide
CID 167016793
(2-octyl-1,3-benzothiazol-6-yl)methanamine
CID 143097455
1-[(2-propyl-1,3-benzothiazol-6-yl)oxy]propan-2-ol
CID 82189904
N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide
CID 167016489

Frequently Asked Questions

What is the IUPAC name of butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile?
The IUPAC name of butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile (CID 142454852) is butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile.
What is the SMILES notation for butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile?
The canonical SMILES for butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile is C=C(C#N)CC(NC)C(C)CC.C=O.CCCC.CCc1ccc2nc(CCC=O)sc2c1.CN.NC=O.
What is the InChIKey of butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile?
The InChIKey is VTUATRYGRCQYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS.C10H18N2.C4H10.CH3NO.CH5N.CH2O/c1-2-9-5-6-10-11(8-9)15-12(13-10)4-3-7-14;1-5-9(3)10(12-4)6-8(2)7-11;1-3-4-2;2-1-3;2*1-2/h5-8H,2-4H2,1H3;9-10,12H,2,5-6H2,1,3-4H3;3-4H2,1-2H3;1H,(H2,2,3);2H2,1H3;1H2.
What are the key properties of butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile?
butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile has a molecular weight of 549.83 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-(6-ethyl-1,3-benzothiazol-2-yl)propanal;formaldehyde;formamide;methanamine;5-methyl-4-(methylamino)-2-methylideneheptanenitrile is sourced from PubChem (CID 142454852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).