N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

C13H18N4OS2 — CID 63939455

IUPACN-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)N(C)Cc2ncc[nH]2)cs1
InChIInChI=1S/C13H18N4OS2/c1-10-16-11(9-20-10)8-19-6-3-13(18)17(2)7-12-14-4-5-15-12/h4-5,9H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyGMDRZDNPILARRC-UHFFFAOYSA-N
MW310.45 g/mol
LogP2.46
Rot. Bonds7

About N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide

N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (PubChem CID 63939455) has the molecular formula C13H18N4OS2 and a molecular weight of 310.45 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
PubChem CID63939455
Molecular FormulaC13H18N4OS2
Molecular Weight310.45 g/mol
Exact Mass310.09
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
SMILESCc1nc(CSCCC(=O)N(C)Cc2ncc[nH]2)cs1
InChIInChI=1S/C13H18N4OS2/c1-10-16-11(9-20-10)8-19-6-3-13(18)17(2)7-12-14-4-5-15-12/h4-5,9H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyGMDRZDNPILARRC-UHFFFAOYSA-N
XLogP2.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 37351934
ethyl 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 112725057
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 64511880
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 63939868
2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl-prop-2-ynylamino]acetic acid
CID 79280135
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 63939846
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 63929532
2-tert-butylsulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63939272
N-(2-amino-2-oxoethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 63904964
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 72873127
ethyl 2-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoylamino]acetate
CID 60811261
N-[2-(1H-imidazol-2-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 115620137

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide (CID 63939455) is N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is Cc1nc(CSCCC(=O)N(C)Cc2ncc[nH]2)cs1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is GMDRZDNPILARRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS2/c1-10-16-11(9-20-10)8-19-6-3-13(18)17(2)7-12-14-4-5-15-12/h4-5,9H,3,6-8H2,1-2H3,(H,14,15).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide?
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 310.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 63939455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).