(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid

C16H24N2O2S — CID 82433017

IUPAC(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCc1nc(CN2CCC(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C16H24N2O2S/c1-3-4-13-14(5-6-16(19)20)21-15(17-13)11-18-9-7-12(2)8-10-18/h5-6,12H,3-4,7-11H2,1-2H3,(H,19,20)/b6-5+
InChIKeyBBWXKOIIUGNULH-AATRIKPKSA-N
MW308.45 g/mol
LogP3.43
Rot. Bonds6

About (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82433017) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82433017
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCCc1nc(CN2CCC(C)CC2)sc1/C=C/C(=O)O
InChIInChI=1S/C16H24N2O2S/c1-3-4-13-14(5-6-16(19)20)21-15(17-13)11-18-9-7-12(2)8-10-18/h5-6,12H,3-4,7-11H2,1-2H3,(H,19,20)/b6-5+
InChIKeyBBWXKOIIUGNULH-AATRIKPKSA-N
XLogP3.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82433017) is (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid is CCCc1nc(CN2CCC(C)CC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is BBWXKOIIUGNULH-AATRIKPKSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-4-13-14(5-6-16(19)20)21-15(17-13)11-18-9-7-12(2)8-10-18/h5-6,12H,3-4,7-11H2,1-2H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 308.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-methylpiperidin-1-yl)methyl]-4-propyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82433017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).