(Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole

C25H43N5O2S — CID 170582523

IUPAC(Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole
SMILESCC.CC(C)C(=O)/C(N)=C/N(N)C(CO)C(C)C.CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C12H14N2S.C11H23N3O2.C2H6/c1-14-8-4-6-10(14)12-13-9-5-2-3-7-11(9)15-12;1-7(2)10(6-15)14(13)5-9(12)11(16)8(3)4;1-2/h2-3,5,7,10H,4,6,8H2,1H3;5,7-8,10,15H,6,12-13H2,1-4H3;1-2H3/b;9-5-;
InChIKeyWLLLXHCNBBKKCJ-PJDKWVILSA-N
MW477.72 g/mol
LogP4.29
Rot. Bonds7

About (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole

(Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole (PubChem CID 170582523) has the molecular formula C25H43N5O2S and a molecular weight of 477.72 g/mol. Its IUPAC name is (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name(Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole
PubChem CID170582523
Molecular FormulaC25H43N5O2S
Molecular Weight477.72 g/mol
Exact Mass477.31
IUPAC Name(Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole
SMILESCC.CC(C)C(=O)/C(N)=C/N(N)C(CO)C(C)C.CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C12H14N2S.C11H23N3O2.C2H6/c1-14-8-4-6-10(14)12-13-9-5-2-3-7-11(9)15-12;1-7(2)10(6-15)14(13)5-9(12)11(16)8(3)4;1-2/h2-3,5,7,10H,4,6,8H2,1H3;5,7-8,10,15H,6,12-13H2,1-4H3;1-2H3/b;9-5-;
InChIKeyWLLLXHCNBBKKCJ-PJDKWVILSA-N
XLogP4.29
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-amino-1-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methylpent-1-en-3-one
CID 170424045
(Z)-2-amino-3-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]prop-2-enal
CID 170582543
(Z)-3-amino-4-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclopropylidene-3-methylbutan-2-yl]amino]but-3-en-2-one;uranium
CID 170582515
(Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde
CID 170582554
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 78819036
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-phenylacetamide
CID 78835980
[(2R,3S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 124839142
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
ethyl 4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 16566238
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole?
The IUPAC name of (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole (CID 170582523) is (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole.
What is the SMILES notation for (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole?
The canonical SMILES for (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole is CC.CC(C)C(=O)/C(N)=C/N(N)C(CO)C(C)C.CN1CCCC1c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole?
The InChIKey is WLLLXHCNBBKKCJ-PJDKWVILSA-N. The full InChI is InChI=1S/C12H14N2S.C11H23N3O2.C2H6/c1-14-8-4-6-10(14)12-13-9-5-2-3-7-11(9)15-12;1-7(2)10(6-15)14(13)5-9(12)11(16)8(3)4;1-2/h2-3,5,7,10H,4,6,8H2,1H3;5,7-8,10,15H,6,12-13H2,1-4H3;1-2H3/b;9-5-;.
What are the key properties of (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole?
(Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole has a molecular weight of 477.72 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-[amino-(1-hydroxy-3-methylbutan-2-yl)amino]-4-methylpent-1-en-3-one;ethane;2-(1-methylpyrrolidin-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 170582523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).