N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide

C17H22N4O2S — CID 11439408

IUPACN-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCC[C@@H](C)Nc1ncc(C(=O)NCc2cccc(NC(C)=O)c2)s1
InChIInChI=1S/C17H22N4O2S/c1-4-11(2)20-17-19-10-15(24-17)16(23)18-9-13-6-5-7-14(8-13)21-12(3)22/h5-8,10-11H,4,9H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t11-/m1/s1
InChIKeyYWLJUBQLDCURAR-LLVKDONJSA-N
MW346.46 g/mol
LogP3.24
Rot. Bonds7

About N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide

N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 11439408) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID11439408
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCC[C@@H](C)Nc1ncc(C(=O)NCc2cccc(NC(C)=O)c2)s1
InChIInChI=1S/C17H22N4O2S/c1-4-11(2)20-17-19-10-15(24-17)16(23)18-9-13-6-5-7-14(8-13)21-12(3)22/h5-8,10-11H,4,9H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t11-/m1/s1
InChIKeyYWLJUBQLDCURAR-LLVKDONJSA-N
XLogP3.24
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-acetamidophenyl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 39573905
N-[3-(ethylaminomethyl)phenyl]acetamide
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N-[(3-acetamidophenyl)methyl]pyridine-2-carboxamide
CID 46477958
N-(3-acetamidophenyl)-4-(butan-2-ylamino)pyridine-2-carboxamide
CID 109203563
N-[(3-acetamidophenyl)methyl]-2-amino-3-methylpentanamide;hydrochloride
CID 119706304
N-[(3-acetamidophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 39573959
N-[(3-acetamidophenyl)methyl]-1-aminocyclopropane-1-carboxamide
CID 119706274
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
6-[[3-(2-methylbutanoylamino)phenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119181695
N-[(3-acetamidophenyl)methyl]-2-ethoxy-3-fluorobenzamide
CID 71995172
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111124880
N-[3-[[(pyrimidin-2-ylamino)carbamoylamino]methyl]phenyl]acetamide
CID 71893363

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide (CID 11439408) is N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide is CC[C@@H](C)Nc1ncc(C(=O)NCc2cccc(NC(C)=O)c2)s1.
What is the InChIKey of N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is YWLJUBQLDCURAR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-4-11(2)20-17-19-10-15(24-17)16(23)18-9-13-6-5-7-14(8-13)21-12(3)22/h5-8,10-11H,4,9H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t11-/m1/s1.
What are the key properties of N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide?
N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)methyl]-2-[[(2R)-butan-2-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11439408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).