5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H18N4O3S — CID 75390579

IUPAC5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(NC(=O)N1CCc2c(cccc2[N+](=O)[O-])C1)c1nccs1
InChIInChI=1S/C16H18N4O3S/c1-2-13(15-17-7-9-24-15)18-16(21)19-8-6-12-11(10-19)4-3-5-14(12)20(22)23/h3-5,7,9,13H,2,6,8,10H2,1H3,(H,18,21)
InChIKeyVFWMLPAXVWLBAH-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.27
Rot. Bonds4

About 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 75390579) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID75390579
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCC(NC(=O)N1CCc2c(cccc2[N+](=O)[O-])C1)c1nccs1
InChIInChI=1S/C16H18N4O3S/c1-2-13(15-17-7-9-24-15)18-16(21)19-8-6-12-11(10-19)4-3-5-14(12)20(22)23/h3-5,7,9,13H,2,6,8,10H2,1H3,(H,18,21)
InChIKeyVFWMLPAXVWLBAH-UHFFFAOYSA-N
XLogP3.27
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 124596949
5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71922981
N-[1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 115642007
3-hydroxy-N-[1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 111439100
4-(2,2-difluoroethyl)-3-ethyl-N-[1-(1,3-thiazol-2-yl)propyl]piperazine-1-carboxamide
CID 75437484
(3S)-3-pyridin-3-yloxy-N-[(1S)-1-(1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboxamide
CID 97096563
4-[(1-methylimidazol-2-yl)methyl]-N-[(1S)-1-(1,3-thiazol-2-yl)propyl]piperazine-1-carboxamide
CID 124596959
4-(morpholine-4-carbonyl)-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]benzamide
CID 124842272
(5-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 75390569
4-(1-ethylpyrazol-4-yl)-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 124596967
N-[(1S)-1-thiophen-2-ylpropyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide
CID 126453676
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71922118

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 75390579) is 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCC(NC(=O)N1CCc2c(cccc2[N+](=O)[O-])C1)c1nccs1.
What is the InChIKey of 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VFWMLPAXVWLBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-2-13(15-17-7-9-24-15)18-16(21)19-8-6-12-11(10-19)4-3-5-14(12)20(22)23/h3-5,7,9,13H,2,6,8,10H2,1H3,(H,18,21).
What are the key properties of 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 75390579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).