N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine

C13H17N5O3S — CID 124873796

IUPACN-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine
SMILESCOCCn1cc2c(n1)[C@@H](Nc1ncc([N+](=O)[O-])s1)CCC2
InChIInChI=1S/C13H17N5O3S/c1-21-6-5-17-8-9-3-2-4-10(12(9)16-17)15-13-14-7-11(22-13)18(19)20/h7-8,10H,2-6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyMWXLDVDGMJNVQA-JTQLQIEISA-N
MW323.38 g/mol
LogP2.38
Rot. Bonds6

About N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine

N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 124873796) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine
PubChem CID124873796
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC NameN-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine
SMILESCOCCn1cc2c(n1)[C@@H](Nc1ncc([N+](=O)[O-])s1)CCC2
InChIInChI=1S/C13H17N5O3S/c1-21-6-5-17-8-9-3-2-4-10(12(9)16-17)15-13-14-7-11(22-13)18(19)20/h7-8,10H,2-6H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyMWXLDVDGMJNVQA-JTQLQIEISA-N
XLogP2.38
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine (CID 124873796) is N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine is COCCn1cc2c(n1)[C@@H](Nc1ncc([N+](=O)[O-])s1)CCC2.
What is the InChIKey of N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is MWXLDVDGMJNVQA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-21-6-5-17-8-9-3-2-4-10(12(9)16-17)15-13-14-7-11(22-13)18(19)20/h7-8,10H,2-6H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine?
N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 323.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 124873796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).