N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide

C18H23N3OS2 — CID 91150943

IUPACN-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide
SMILESC=CCSCC(CC)C(=O)N(C)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C18H23N3OS2/c1-5-10-23-12-14(6-2)17(22)21(4)18-13(3)20-16(24-18)15-8-7-9-19-11-15/h5,7-9,11,14H,1,6,10,12H2,2-4H3
InChIKeyXHACOHIKGIQYEG-UHFFFAOYSA-N
MW361.54 g/mol
LogP4.42
Rot. Bonds8

About N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide

N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide (PubChem CID 91150943) has the molecular formula C18H23N3OS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide.

Molecular Properties

Compound NameN-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide
PubChem CID91150943
Molecular FormulaC18H23N3OS2
Molecular Weight361.54 g/mol
Exact Mass361.13
IUPAC NameN-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide
SMILESC=CCSCC(CC)C(=O)N(C)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C18H23N3OS2/c1-5-10-23-12-14(6-2)17(22)21(4)18-13(3)20-16(24-18)15-8-7-9-19-11-15/h5,7-9,11,14H,1,6,10,12H2,2-4H3
InChIKeyXHACOHIKGIQYEG-UHFFFAOYSA-N
XLogP4.42
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,2,2-trimethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-methylsulfanylpropanamide
CID 59580620
S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate
CID 118978080
tert-butyl N-[(2R)-1-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 59580687
tert-butyl N-ethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580635
[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-(2-methyl-3-sulfanylpropanoyl)amino]methyl butanoate
CID 148952883
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylprop-2-enamide
CID 59580463
N-ethyl-5-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1-phenylpyrazole-4-carboxamide
CID 70833297
benzyl N-[6-[methyl-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 59580468
N-methyl-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-phenylacetamide
CID 110329097
tert-butyl N-[(E)-but-2-enyl]-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580814
S-tert-butyl N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamothioate;[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-methylazanium;methane;chloride
CID 158146027
1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)propan-2-one
CID 82289672

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide?
The IUPAC name of N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide (CID 91150943) is N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide.
What is the SMILES notation for N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide?
The canonical SMILES for N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide is C=CCSCC(CC)C(=O)N(C)c1sc(-c2cccnc2)nc1C.
What is the InChIKey of N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide?
The InChIKey is XHACOHIKGIQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2/c1-5-10-23-12-14(6-2)17(22)21(4)18-13(3)20-16(24-18)15-8-7-9-19-11-15/h5,7-9,11,14H,1,6,10,12H2,2-4H3.
What are the key properties of N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide?
N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide has a molecular weight of 361.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-(prop-2-enylsulfanylmethyl)butanamide is sourced from PubChem (CID 91150943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).