methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate

C12H20N2O2S — CID 55171413

IUPACmethyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC1=NCC(C2CC2)S1)C(C)C
InChIInChI=1S/C12H20N2O2S/c1-7(2)10(11(15)16-3)14-12-13-6-9(17-12)8-4-5-8/h7-10H,4-6H2,1-3H3,(H,13,14)
InChIKeyNBLOMKYMPVMVCM-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.65
Rot. Bonds4

About methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate

methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate (PubChem CID 55171413) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate
PubChem CID55171413
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC1=NCC(C2CC2)S1)C(C)C
InChIInChI=1S/C12H20N2O2S/c1-7(2)10(11(15)16-3)14-12-13-6-9(17-12)8-4-5-8/h7-10H,4-6H2,1-3H3,(H,13,14)
InChIKeyNBLOMKYMPVMVCM-UHFFFAOYSA-N
XLogP1.65
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate
CID 54960238
Methyl 2-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]propanoate
CID 61499374
Methyl 3-methyl-2-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]butanoate
CID 61666815
Methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-methylpentanoate
CID 61666816
methyl 2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-4-methylpentanoate
CID 61666817
Methyl 2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-4-methylpentanoate
CID 61666818
Methyl 4-methyl-2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]pentanoate
CID 61666866
Methyl 4-methyl-2-[(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]pentanoate
CID 61666911
Methyl 4-methyl-2-[[4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]pentanoate
CID 61666912
Methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methylbutanoate
CID 61667487
methyl 2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3-methylbutanoate
CID 61667488
Methyl 2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate
CID 61667489

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate (CID 55171413) is methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate is COC(=O)C(NC1=NCC(C2CC2)S1)C(C)C.
What is the InChIKey of methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate?
The InChIKey is NBLOMKYMPVMVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-7(2)10(11(15)16-3)14-12-13-6-9(17-12)8-4-5-8/h7-10H,4-6H2,1-3H3,(H,13,14).
What are the key properties of methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate?
methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate has a molecular weight of 256.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 55171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).