cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide

C14H14N4O3S — CID 95339405

IUPACcis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide
SMILESCc1csc(Nc2ccc(NC(=O)[C@@H]3C[C@@H]3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H14N4O3S/c1-8-7-22-14(15-8)17-10-4-2-9(3-5-10)16-13(19)11-6-12(11)18(20)21/h2-5,7,11-12H,6H2,1H3,(H,15,17)(H,16,19)/t11-,12+/m1/s1
InChIKeyAXPURAYRSAHXRO-NEPJUHHUSA-N
MW318.36 g/mol
LogP2.80
Rot. Bonds5

About cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide

cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 95339405) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID95339405
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Namecis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide
SMILESCc1csc(Nc2ccc(NC(=O)[C@@H]3C[C@@H]3[N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H14N4O3S/c1-8-7-22-14(15-8)17-10-4-2-9(3-5-10)16-13(19)11-6-12(11)18(20)21/h2-5,7,11-12H,6H2,1H3,(H,15,17)(H,16,19)/t11-,12+/m1/s1
InChIKeyAXPURAYRSAHXRO-NEPJUHHUSA-N
XLogP2.80
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide (CID 95339405) is cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide is Cc1csc(Nc2ccc(NC(=O)[C@@H]3C[C@@H]3[N+](=O)[O-])cc2)n1.
What is the InChIKey of cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is AXPURAYRSAHXRO-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-8-7-22-14(15-8)17-10-4-2-9(3-5-10)16-13(19)11-6-12(11)18(20)21/h2-5,7,11-12H,6H2,1H3,(H,15,17)(H,16,19)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide?
cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 318.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 95339405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).