(Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde

C23H31N5OS2 — CID 170582554

IUPAC(Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde
SMILESCC(C)C(C)N(N)/C=C(\N)c1cccs1.O=CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C12H12N2OS.C11H19N3S/c15-8-14-7-3-5-10(14)12-13-9-4-1-2-6-11(9)16-12;1-8(2)9(3)14(13)7-10(12)11-5-4-6-15-11/h1-2,4,6,8,10H,3,5,7H2;4-9H,12-13H2,1-3H3/b;10-7-
InChIKeyXSRBXHDXTFQBFU-QYCSVTBISA-N
MW457.67 g/mol
LogP4.82
Rot. Bonds6

About (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde

(Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde (PubChem CID 170582554) has the molecular formula C23H31N5OS2 and a molecular weight of 457.67 g/mol. Its IUPAC name is (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde
PubChem CID170582554
Molecular FormulaC23H31N5OS2
Molecular Weight457.67 g/mol
Exact Mass457.20
IUPAC Name(Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde
SMILESCC(C)C(C)N(N)/C=C(\N)c1cccs1.O=CN1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C12H12N2OS.C11H19N3S/c15-8-14-7-3-5-10(14)12-13-9-4-1-2-6-11(9)16-12;1-8(2)9(3)14(13)7-10(12)11-5-4-6-15-11/h1-2,4,6,8,10H,3,5,7H2;4-9H,12-13H2,1-3H3/b;10-7-
InChIKeyXSRBXHDXTFQBFU-QYCSVTBISA-N
XLogP4.82
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde 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

(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
N-[(2S)-1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 38609029
(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)-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-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
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-phenylacetamide
CID 78835980
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 78819036
(E)-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 6224014
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4881613
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]thiophene-3-carboxamide
CID 78819029

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde?
The IUPAC name of (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde (CID 170582554) is (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde is CC(C)C(C)N(N)/C=C(\N)c1cccs1.O=CN1CCCC1c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde?
The InChIKey is XSRBXHDXTFQBFU-QYCSVTBISA-N. The full InChI is InChI=1S/C12H12N2OS.C11H19N3S/c15-8-14-7-3-5-10(14)12-13-9-4-1-2-6-11(9)16-12;1-8(2)9(3)14(13)7-10(12)11-5-4-6-15-11/h1-2,4,6,8,10H,3,5,7H2;4-9H,12-13H2,1-3H3/b;10-7-.
What are the key properties of (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde?
(Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde has a molecular weight of 457.67 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(3-methylbutan-2-yl)amino]-1-thiophen-2-ylethenamine;2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 170582554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).