2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane

C22H33N5O2S — CID 170582610

IUPAC2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane
SMILESCCC.COc1ccc2sc(C3CCCN3C(=O)CN(N)/C=C(\N)C3CC3)nc2c1
InChIInChI=1S/C19H25N5O2S.C3H8/c1-26-13-6-7-17-15(9-13)22-19(27-17)16-3-2-8-24(16)18(25)11-23(21)10-14(20)12-4-5-12;1-3-2/h6-7,9-10,12,16H,2-5,8,11,20-21H2,1H3;3H2,1-2H3/b14-10-;
InChIKeyUQYLPYVARBVTGP-DZOOLQPHSA-N
MW431.61 g/mol
LogP3.77
Rot. Bonds6

About 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane (PubChem CID 170582610) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane
PubChem CID170582610
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane
SMILESCCC.COc1ccc2sc(C3CCCN3C(=O)CN(N)/C=C(\N)C3CC3)nc2c1
InChIInChI=1S/C19H25N5O2S.C3H8/c1-26-13-6-7-17-15(9-13)22-19(27-17)16-3-2-8-24(16)18(25)11-23(21)10-14(20)12-4-5-12;1-3-2/h6-7,9-10,12,16H,2-5,8,11,20-21H2,1H3;3H2,1-2H3/b14-10-;
InChIKeyUQYLPYVARBVTGP-DZOOLQPHSA-N
XLogP3.77
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one;ethane;methanol
CID 170582577
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 31790982
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
3-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 55416101
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9204142
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17494075
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 17466460
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane?
The IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane (CID 170582610) is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane?
The canonical SMILES for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane is CCC.COc1ccc2sc(C3CCCN3C(=O)CN(N)/C=C(\N)C3CC3)nc2c1.
What is the InChIKey of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane?
The InChIKey is UQYLPYVARBVTGP-DZOOLQPHSA-N. The full InChI is InChI=1S/C19H25N5O2S.C3H8/c1-26-13-6-7-17-15(9-13)22-19(27-17)16-3-2-8-24(16)18(25)11-23(21)10-14(20)12-4-5-12;1-3-2/h6-7,9-10,12,16H,2-5,8,11,20-21H2,1H3;3H2,1-2H3/b14-10-;.
What are the key properties of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane?
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane has a molecular weight of 431.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone;propane is sourced from PubChem (CID 170582610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).