N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C16H17N3O3S — CID 58147372

IUPACN-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1nc(CC(=O)N2CCc3cc(C(=O)NO)ccc3C2)cs1
InChIInChI=1S/C16H17N3O3S/c1-10-17-14(9-23-10)7-15(20)19-5-4-11-6-12(16(21)18-22)2-3-13(11)8-19/h2-3,6,9,22H,4-5,7-8H2,1H3,(H,18,21)
InChIKeyDXNXBCJQLIBBHU-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.70
Rot. Bonds3

About N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 58147372) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID58147372
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCc1nc(CC(=O)N2CCc3cc(C(=O)NO)ccc3C2)cs1
InChIInChI=1S/C16H17N3O3S/c1-10-17-14(9-23-10)7-15(20)19-5-4-11-6-12(16(21)18-22)2-3-13(11)8-19/h2-3,6,9,22H,4-5,7-8H2,1H3,(H,18,21)
InChIKeyDXNXBCJQLIBBHU-UHFFFAOYSA-N
XLogP1.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-one
CID 16908975
2-(2-amino-1,3-thiazol-4-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 62797097
4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-one
CID 47101126
N-hydroxy-2-[2-(4-methylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147133
2,3-dihydro-1H-inden-5-yl-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470789
1-(1,3-dihydro-2-benzofuran-5-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979375
2-(1-acetylpiperidine-4-carbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147293
2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 94761073
N-hydroxy-6-(2-methyl-1,3-thiazole-4-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-2-carboxamide
CID 88578268
2-(2-amino-1,3-thiazol-4-yl)-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 62799079
1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 133080542
N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 3473161

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 58147372) is N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is Cc1nc(CC(=O)N2CCc3cc(C(=O)NO)ccc3C2)cs1.
What is the InChIKey of N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is DXNXBCJQLIBBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-17-14(9-23-10)7-15(20)19-5-4-11-6-12(16(21)18-22)2-3-13(11)8-19/h2-3,6,9,22H,4-5,7-8H2,1H3,(H,18,21).
What are the key properties of N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 58147372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).