(4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide

C14H20N4O2S2 — CID 122542307

IUPAC(4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESCC(=O)C(NC(=O)[C@@H]1CSC(c2csc(CN)n2)=N1)C(C)C
InChIInChI=1S/C14H20N4O2S2/c1-7(2)12(8(3)19)18-13(20)9-5-22-14(17-9)10-6-21-11(4-15)16-10/h6-7,9,12H,4-5,15H2,1-3H3,(H,18,20)/t9-,12?/m0/s1
InChIKeyZGTCKAQAQVVXQA-QHGLUPRGSA-N
MW340.47 g/mol
LogP1.19
Rot. Bonds6

About (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide

(4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide (PubChem CID 122542307) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide
PubChem CID122542307
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name(4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESCC(=O)C(NC(=O)[C@@H]1CSC(c2csc(CN)n2)=N1)C(C)C
InChIInChI=1S/C14H20N4O2S2/c1-7(2)12(8(3)19)18-13(20)9-5-22-14(17-9)10-6-21-11(4-15)16-10/h6-7,9,12H,4-5,15H2,1-3H3,(H,18,20)/t9-,12?/m0/s1
InChIKeyZGTCKAQAQVVXQA-QHGLUPRGSA-N
XLogP1.19
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide (CID 122542307) is (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide is CC(=O)C(NC(=O)[C@@H]1CSC(c2csc(CN)n2)=N1)C(C)C.
What is the InChIKey of (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide?
The InChIKey is ZGTCKAQAQVVXQA-QHGLUPRGSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-7(2)12(8(3)19)18-13(20)9-5-22-14(17-9)10-6-21-11(4-15)16-10/h6-7,9,12H,4-5,15H2,1-3H3,(H,18,20)/t9-,12?/m0/s1.
What are the key properties of (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide?
(4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-oxopentan-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122542307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).