(E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C16H25N3O2S — CID 95301448

IUPAC(E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N(CCN(C)C)C[C@@H]2CCCO2)cs1
InChIInChI=1S/C16H25N3O2S/c1-13-17-14(12-22-13)6-7-16(20)19(9-8-18(2)3)11-15-5-4-10-21-15/h6-7,12,15H,4-5,8-11H2,1-3H3/b7-6+/t15-/m0/s1
InChIKeyYWEGCOKBCQLTAG-LFAOLKIESA-N
MW323.46 g/mol
LogP2.03
Rot. Bonds7

About (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 95301448) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID95301448
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N(CCN(C)C)C[C@@H]2CCCO2)cs1
InChIInChI=1S/C16H25N3O2S/c1-13-17-14(12-22-13)6-7-16(20)19(9-8-18(2)3)11-15-5-4-10-21-15/h6-7,12,15H,4-5,8-11H2,1-3H3/b7-6+/t15-/m0/s1
InChIKeyYWEGCOKBCQLTAG-LFAOLKIESA-N
XLogP2.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 95337196
N-[2-(dimethylamino)ethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 97434846
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352945
2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-enyl)acetamide
CID 91940786
2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 72931700
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]prop-2-enamide
CID 94815064
N-[2-(dimethylamino)ethyl]-3-hydroxy-5-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 154739069
4-chloro-N-[2-(dimethylamino)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95282674
N-ethyl-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3350679
3-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352018
(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39210473
N-[2-(dimethylamino)ethyl]-5,7-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 129433974

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 95301448) is (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is Cc1nc(/C=C/C(=O)N(CCN(C)C)C[C@@H]2CCCO2)cs1.
What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is YWEGCOKBCQLTAG-LFAOLKIESA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-13-17-14(12-22-13)6-7-16(20)19(9-8-18(2)3)11-15-5-4-10-21-15/h6-7,12,15H,4-5,8-11H2,1-3H3/b7-6+/t15-/m0/s1.
What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 323.46 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 95301448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).