1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine

C30H45N7O2S — CID 171105331

IUPAC1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
SMILESCNC(C)c1ccc(-c2scnc2C)cc1.N/C(=C\N(N)C(C(=O)N1CCCC1C=O)C1CCNCC1)C1CC1
InChIInChI=1S/C17H29N5O2.C13H16N2S/c18-15(12-3-4-12)10-22(19)16(13-5-7-20-8-6-13)17(24)21-9-1-2-14(21)11-23;1-9(14-3)11-4-6-12(7-5-11)13-10(2)15-8-16-13/h10-14,16,20H,1-9,18-19H2;4-9,14H,1-3H3/b15-10-;
InChIKeyAILHDLPNXMDBFJ-AZJSCORLSA-N
MW567.80 g/mol
LogP3.33
Rot. Bonds9

About 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine

1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine (PubChem CID 171105331) has the molecular formula C30H45N7O2S and a molecular weight of 567.80 g/mol. Its IUPAC name is 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
PubChem CID171105331
Molecular FormulaC30H45N7O2S
Molecular Weight567.80 g/mol
Exact Mass567.34
IUPAC Name1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
SMILESCNC(C)c1ccc(-c2scnc2C)cc1.N/C(=C\N(N)C(C(=O)N1CCCC1C=O)C1CCNCC1)C1CC1
InChIInChI=1S/C17H29N5O2.C13H16N2S/c18-15(12-3-4-12)10-22(19)16(13-5-7-20-8-6-13)17(24)21-9-1-2-14(21)11-23;1-9(14-3)11-4-6-12(7-5-11)13-10(2)15-8-16-13/h10-14,16,20H,1-9,18-19H2;4-9,14H,1-3H3/b15-10-;
InChIKeyAILHDLPNXMDBFJ-AZJSCORLSA-N
XLogP3.33
TPSA129.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.80
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine with MolForge

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Related Compounds

2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde
CID 171105064
5-[4-[1-[[1-[2-[amino-[(Z)-2-amino-2-cyclohexylethenyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]-2-morpholin-4-ylethyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 171104934
formaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 163374182
(1S)-N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
CID 156873324
(2S)-1-[(Z,2R)-5-amino-3-oxo-2-propan-2-ylpent-4-enoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139577005
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171105371
1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carbaldehyde;formaldehyde;1-[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-methylmethanamine
CID 177194546
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
2,2-dimethylpropan-1-amine;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 142464569
ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
CID 155584746
ethane;1-[2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine
CID 168903028

Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine?
The IUPAC name of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine (CID 171105331) is 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine?
The canonical SMILES for 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine is CNC(C)c1ccc(-c2scnc2C)cc1.N/C(=C\N(N)C(C(=O)N1CCCC1C=O)C1CCNCC1)C1CC1.
What is the InChIKey of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine?
The InChIKey is AILHDLPNXMDBFJ-AZJSCORLSA-N. The full InChI is InChI=1S/C17H29N5O2.C13H16N2S/c18-15(12-3-4-12)10-22(19)16(13-5-7-20-8-6-13)17(24)21-9-1-2-14(21)11-23;1-9(14-3)11-4-6-12(7-5-11)13-10(2)15-8-16-13/h10-14,16,20H,1-9,18-19H2;4-9,14H,1-3H3/b15-10-;.
What are the key properties of 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine?
1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine has a molecular weight of 567.80 g/mol, XLogP of 3.33, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine is sourced from PubChem (CID 171105331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).