2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide

C12H21N3O2S — CID 106381155

IUPAC2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide
SMILESCC(C)(C)CC(CN)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)4-8(5-13)10(16)14-6-9-7-18-11(17)15-9/h7-8H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyXPLKRAHWQCFCSC-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.06
Rot. Bonds5

About 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide

2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide (PubChem CID 106381155) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide.

Molecular Properties

Compound Name2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide
PubChem CID106381155
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide
SMILESCC(C)(C)CC(CN)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)4-8(5-13)10(16)14-6-9-7-18-11(17)15-9/h7-8H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyXPLKRAHWQCFCSC-UHFFFAOYSA-N
XLogP1.06
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]cyclobutane-1-carboxamide
CID 128712971
4,4-dimethyl-N-[2-(3-methylsulfanylpropanoylamino)prop-2-enyl]pentanamide
CID 117649970
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 45823701
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[2-(3-methylpiperidin-1-yl)propyl]propanamide
CID 51115786
N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 52210813
N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 52210815
N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 52210817
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]propanamide
CID 52248049
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]propanamide
CID 52248051
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[2-(3-methylpiperidin-1-yl)ethyl]propanamide
CID 53498283
N-(cyclopropylmethyl)-1-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]piperidine-3-carboxamide
CID 53515469
N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 56001380

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide?
The IUPAC name of 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide (CID 106381155) is 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide.
What is the SMILES notation for 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide?
The canonical SMILES for 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide is CC(C)(C)CC(CN)C(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide?
The InChIKey is XPLKRAHWQCFCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-12(2,3)4-8(5-13)10(16)14-6-9-7-18-11(17)15-9/h7-8H,4-6,13H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide?
2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide has a molecular weight of 271.39 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,4-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pentanamide is sourced from PubChem (CID 106381155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).