propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C17H26N4O3S — CID 137473086

IUPACpropyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCCOC(=O)c1csc(C2CCCN2C(=O)/C(=C/N(C)C)NC)n1
InChIInChI=1S/C17H26N4O3S/c1-5-9-24-17(23)13-11-25-15(19-13)14-7-6-8-21(14)16(22)12(18-2)10-20(3)4/h10-11,14,18H,5-9H2,1-4H3/b12-10-
InChIKeyTXAUJDWDAZEJHO-BENRWUELSA-N
MW366.49 g/mol
LogP2.00
Rot. Bonds7

About propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 137473086) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID137473086
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Namepropyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCCOC(=O)c1csc(C2CCCN2C(=O)/C(=C/N(C)C)NC)n1
InChIInChI=1S/C17H26N4O3S/c1-5-9-24-17(23)13-11-25-15(19-13)14-7-6-8-21(14)16(22)12(18-2)10-20(3)4/h10-11,14,18H,5-9H2,1-4H3/b12-10-
InChIKeyTXAUJDWDAZEJHO-BENRWUELSA-N
XLogP2.00
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 137473086) is propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCCOC(=O)c1csc(C2CCCN2C(=O)/C(=C/N(C)C)NC)n1.
What is the InChIKey of propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is TXAUJDWDAZEJHO-BENRWUELSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-5-9-24-17(23)13-11-25-15(19-13)14-7-6-8-21(14)16(22)12(18-2)10-20(3)4/h10-11,14,18H,5-9H2,1-4H3/b12-10-.
What are the key properties of propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 366.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[(Z)-3-(dimethylamino)-2-(methylamino)prop-2-enoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 137473086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).