N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide

C17H18N4O3S — CID 52531647

IUPACN-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide
SMILESCc1nc(C)c([C@@H](C)NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)s1
InChIInChI=1S/C17H18N4O3S/c1-10-17(25-12(3)18-10)11(2)19-16(22)9-20-7-6-13-8-14(21(23)24)4-5-15(13)20/h4-8,11H,9H2,1-3H3,(H,19,22)/t11-/m1/s1
InChIKeyRZDYAOYWTHHUQV-LLVKDONJSA-N
MW358.42 g/mol
LogP3.50
Rot. Bonds5

About N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide

N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide (PubChem CID 52531647) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide
PubChem CID52531647
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC NameN-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide
SMILESCc1nc(C)c([C@@H](C)NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)s1
InChIInChI=1S/C17H18N4O3S/c1-10-17(25-12(3)18-10)11(2)19-16(22)9-20-7-6-13-8-14(21(23)24)4-5-15(13)20/h4-8,11H,9H2,1-3H3,(H,19,22)/t11-/m1/s1
InChIKeyRZDYAOYWTHHUQV-LLVKDONJSA-N
XLogP3.50
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.50
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

(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide
CID 94820065
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide
CID 56533075
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
N-(2-methylbutan-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 115596181
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
CID 11121605
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 71883752
2-(3,5-dimethylpyrazol-1-yl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 47317448
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 61060539
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide?
The IUPAC name of N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide (CID 52531647) is N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide is Cc1nc(C)c([C@@H](C)NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)s1.
What is the InChIKey of N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide?
The InChIKey is RZDYAOYWTHHUQV-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-17(25-12(3)18-10)11(2)19-16(22)9-20-7-6-13-8-14(21(23)24)4-5-15(13)20/h4-8,11H,9H2,1-3H3,(H,19,22)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide?
N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide has a molecular weight of 358.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide is sourced from PubChem (CID 52531647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).