N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

C15H25N3O3S2 — CID 125154915

IUPACN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCc1nc(CCCNC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)sc1C
InChIInChI=1S/C15H25N3O3S2/c1-11-12(2)22-15(17-11)5-4-7-16-14(19)9-18(3)13-6-8-23(20,21)10-13/h13H,4-10H2,1-3H3,(H,16,19)/t13-/m1/s1
InChIKeyBDDAJQDAXWECMD-CYBMUJFWSA-N
MW359.52 g/mol
LogP0.93
Rot. Bonds7

About N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (PubChem CID 125154915) has the molecular formula C15H25N3O3S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
PubChem CID125154915
Molecular FormulaC15H25N3O3S2
Molecular Weight359.52 g/mol
Exact Mass359.13
IUPAC NameN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCc1nc(CCCNC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)sc1C
InChIInChI=1S/C15H25N3O3S2/c1-11-12(2)22-15(17-11)5-4-7-16-14(19)9-18(3)13-6-8-23(20,21)10-13/h13H,4-10H2,1-3H3,(H,16,19)/t13-/m1/s1
InChIKeyBDDAJQDAXWECMD-CYBMUJFWSA-N
XLogP0.93
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 91838163
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3-[methyl-(1-methylpyrrolidin-3-yl)amino]propanamide
CID 118795070
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965
N-[2-(3,5-dichlorophenyl)ethyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 52512350
N-[2-(3,5-dichlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51127064
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 125171057
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-prop-2-ynylacetamide
CID 94187187
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-pyrrol-1-ylethyl)acetamide
CID 118795526
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527056
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide
CID 113165013
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-quinolin-8-yloxyethyl)acetamide
CID 131919717
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide
CID 94055154

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The IUPAC name of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (CID 125154915) is N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.
What is the SMILES notation for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The canonical SMILES for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is Cc1nc(CCCNC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)sc1C.
What is the InChIKey of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The InChIKey is BDDAJQDAXWECMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25N3O3S2/c1-11-12(2)22-15(17-11)5-4-7-16-14(19)9-18(3)13-6-8-23(20,21)10-13/h13H,4-10H2,1-3H3,(H,16,19)/t13-/m1/s1.
What are the key properties of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide has a molecular weight of 359.52 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is sourced from PubChem (CID 125154915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).