[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate

C18H23N3O3S2 — CID 148952883

IUPAC[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate
SMILESCCCC(=O)OCN(C(=O)C(C)CS)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C18H23N3O3S2/c1-4-6-15(22)24-11-21(17(23)12(2)10-25)18-13(3)20-16(26-18)14-7-5-8-19-9-14/h5,7-9,12,25H,4,6,10-11H2,1-3H3
InChIKeyPQHFLEBGQYRMQT-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.71
Rot. Bonds8

About [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate

[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate (PubChem CID 148952883) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate.

Molecular Properties

Compound Name[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate
PubChem CID148952883
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate
SMILESCCCC(=O)OCN(C(=O)C(C)CS)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C18H23N3O3S2/c1-4-6-15(22)24-11-21(17(23)12(2)10-25)18-13(3)20-16(26-18)14-7-5-8-19-9-14/h5,7-9,12,25H,4,6,10-11H2,1-3H3
InChIKeyPQHFLEBGQYRMQT-UHFFFAOYSA-N
XLogP3.71
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-ethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580635
tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580814
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N,2-dimethyl-3-sulfanylpropanamide
CID 126635494
4-methyl-N-[(2S)-pentan-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 27261975
2-(4-chlorophenyl)-N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylpropanamide
CID 59580579
S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate
CID 118978080
2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)acetamide
CID 23467885
N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide
CID 91150943
N-ethyl-5-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1-phenylpyrazole-4-carboxamide
CID 70833297
4-methyl-2-pyridin-3-yl-N-(1-pyrimidin-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 58236230
3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-ynyl carbamate
CID 118023882
N,2,2-trimethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-methylsulfanylpropanamide
CID 59580620

Frequently Asked Questions

What is the IUPAC name of [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate?
The IUPAC name of [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate (CID 148952883) is [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate.
What is the SMILES notation for [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate?
The canonical SMILES for [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate is CCCC(=O)OCN(C(=O)C(C)CS)c1sc(-c2cccnc2)nc1C.
What is the InChIKey of [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate?
The InChIKey is PQHFLEBGQYRMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-4-6-15(22)24-11-21(17(23)12(2)10-25)18-13(3)20-16(26-18)14-7-5-8-19-9-14/h5,7-9,12,25H,4,6,10-11H2,1-3H3.
What are the key properties of [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate?
[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate has a molecular weight of 393.53 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate is sourced from PubChem (CID 148952883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).