but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine

C17H25Cl2N3O4S — CID 68575218

IUPACbut-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCC(C)CN(Cc1sc(Cl)nc1Cl)C1CCNCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H21Cl2N3S.C4H4O4/c1-9(2)7-18(10-3-5-16-6-4-10)8-11-12(14)17-13(15)19-11;5-3(6)1-2-4(7)8/h9-10,16H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAOIPYURFPWQSFS-UHFFFAOYSA-N
MW438.38 g/mol
LogP3.37
Rot. Bonds7

About but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine

but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine (PubChem CID 68575218) has the molecular formula C17H25Cl2N3O4S and a molecular weight of 438.38 g/mol. Its IUPAC name is but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
PubChem CID68575218
Molecular FormulaC17H25Cl2N3O4S
Molecular Weight438.38 g/mol
Exact Mass437.09
IUPAC Namebut-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCC(C)CN(Cc1sc(Cl)nc1Cl)C1CCNCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H21Cl2N3S.C4H4O4/c1-9(2)7-18(10-3-5-16-6-4-10)8-11-12(14)17-13(15)19-11;5-3(6)1-2-4(7)8/h9-10,16H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyAOIPYURFPWQSFS-UHFFFAOYSA-N
XLogP3.37
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
The IUPAC name of but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine (CID 68575218) is but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine.
What is the SMILES notation for but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
The canonical SMILES for but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine is CC(C)CN(Cc1sc(Cl)nc1Cl)C1CCNCC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
The InChIKey is AOIPYURFPWQSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl2N3S.C4H4O4/c1-9(2)7-18(10-3-5-16-6-4-10)8-11-12(14)17-13(15)19-11;5-3(6)1-2-4(7)8/h9-10,16H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine has a molecular weight of 438.38 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[(2,4-dichloro-1,3-thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine is sourced from PubChem (CID 68575218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).