cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide

C15H12N4O3S — CID 94134950

IUPACcis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O3S/c20-14(9-5-13(9)19(21)22)18-15-17-12(7-23-15)10-6-16-11-4-2-1-3-8(10)11/h1-4,6-7,9,13,16H,5H2,(H,17,18,20)/t9-,13+/m1/s1
InChIKeyGMUTYZBQMALXRT-RNCFNFMXSA-N
MW328.35 g/mol
LogP2.90
Rot. Bonds4

About cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide

cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 94134950) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide
PubChem CID94134950
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Namecis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@@H]1C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O3S/c20-14(9-5-13(9)19(21)22)18-15-17-12(7-23-15)10-6-16-11-4-2-1-3-8(10)11/h1-4,6-7,9,13,16H,5H2,(H,17,18,20)/t9-,13+/m1/s1
InChIKeyGMUTYZBQMALXRT-RNCFNFMXSA-N
XLogP2.90
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
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-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 8839544
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 2566619
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 71893614
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 26208885
2-(4-fluorophenyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 51535850
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46820043
(2R)-2-acetamido-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 31510372
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 8839526
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46969064
2-(4-cyanophenoxy)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 8839559
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55786929
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-3-methoxy-4-methylbenzamide
CID 55413859

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide (CID 94134950) is cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide is O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@@H]1C[C@@H]1[N+](=O)[O-].
What is the InChIKey of cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is GMUTYZBQMALXRT-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-14(9-5-13(9)19(21)22)18-15-17-12(7-23-15)10-6-16-11-4-2-1-3-8(10)11/h1-4,6-7,9,13,16H,5H2,(H,17,18,20)/t9-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide?
cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 94134950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).