methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate

C12H17N3O2S — CID 80575733

IUPACmethyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCN(CC(C)C#N)c1nc(CC(=O)OC)cs1
InChIInChI=1S/C12H17N3O2S/c1-4-15(7-9(2)6-13)12-14-10(8-18-12)5-11(16)17-3/h8-9H,4-5,7H2,1-3H3
InChIKeyBFYZLWYEHMQFFE-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.84
Rot. Bonds6

About methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 80575733) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID80575733
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCN(CC(C)C#N)c1nc(CC(=O)OC)cs1
InChIInChI=1S/C12H17N3O2S/c1-4-15(7-9(2)6-13)12-14-10(8-18-12)5-11(16)17-3/h8-9H,4-5,7H2,1-3H3
InChIKeyBFYZLWYEHMQFFE-UHFFFAOYSA-N
XLogP1.84
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[bis(cyanomethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575367
methyl 2-[2-[2-cyanoethyl(2-methylpropyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575232
methyl 2-[2-(dipropylamino)-1,3-thiazol-4-yl]acetate
CID 80575671
methyl 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
CID 78992497
methyl 2-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575730
N,N-diethyl-4-(3-methylbutyl)-1,3-thiazol-2-amine
CID 59569175
methyl 2-[2-(2-methylpentan-3-ylamino)-1,3-thiazol-4-yl]acetate
CID 80575087
methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214253
ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575808
methyl 2-[2-[2,2-dimethylpropyl(methyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575881
methyl 2-[2-(1-cyclopropylethylamino)-1,3-thiazol-4-yl]acetate
CID 80574502
methyl 2-[2-[5-(diethylamino)pentan-2-ylamino]-1,3-thiazol-4-yl]acetate
CID 80574015

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate (CID 80575733) is methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate is CCN(CC(C)C#N)c1nc(CC(=O)OC)cs1.
What is the InChIKey of methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is BFYZLWYEHMQFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-15(7-9(2)6-13)12-14-10(8-18-12)5-11(16)17-3/h8-9H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 267.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-cyanopropyl(ethyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80575733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).