1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone

C16H17N3O3S — CID 124849612

IUPAC1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N[C@@H](c2ncc(C)s2)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O3S/c1-9-8-17-16(23-9)15(11-3-4-11)18-12-5-6-14(19(21)22)13(7-12)10(2)20/h5-8,11,15,18H,3-4H2,1-2H3/t15-/m1/s1
InChIKeyPCRWNDZJUMCWAD-OAHLLOKOSA-N
MW331.40 g/mol
LogP4.13
Rot. Bonds6

About 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone

1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone (PubChem CID 124849612) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone
PubChem CID124849612
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N[C@@H](c2ncc(C)s2)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O3S/c1-9-8-17-16(23-9)15(11-3-4-11)18-12-5-6-14(19(21)22)13(7-12)10(2)20/h5-8,11,15,18H,3-4H2,1-2H3/t15-/m1/s1
InChIKeyPCRWNDZJUMCWAD-OAHLLOKOSA-N
XLogP4.13
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide
CID 115681363
5-[[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]amino]-2-nitrobenzonitrile
CID 99718669
1-cyclopropyl-3-[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 96566132
6-chloro-N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]pyrazin-2-amine
CID 167847361
1-[5-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-2-nitrophenyl]ethanone
CID 124725743
2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 113387502
oxan-4-yl N-[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 119040587
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
3-[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-1-ethyl-1-(2-methylprop-2-enyl)urea
CID 95967844
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
CID 43718375
3-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl]benzamide
CID 126790451
cis-(1R,2S)-N-[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 95981978

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone (CID 124849612) is 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone is CC(=O)c1cc(N[C@@H](c2ncc(C)s2)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone?
The InChIKey is PCRWNDZJUMCWAD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-9-8-17-16(23-9)15(11-3-4-11)18-12-5-6-14(19(21)22)13(7-12)10(2)20/h5-8,11,15,18H,3-4H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone?
1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone has a molecular weight of 331.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 124849612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).