N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide

C16H16N4O3S — CID 18535437

IUPACN-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CC2CCC1N2)c1cnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H16N4O3S/c21-15(19-13-7-10-4-5-12(13)18-10)14-8-17-16(24-14)9-2-1-3-11(6-9)20(22)23/h1-3,6,8,10,12-13,18H,4-5,7H2,(H,19,21)
InChIKeyZDWCLMJYMVINRS-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.34
Rot. Bonds4

About N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide

N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 18535437) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID18535437
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC NameN-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CC2CCC1N2)c1cnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H16N4O3S/c21-15(19-13-7-10-4-5-12(13)18-10)14-8-17-16(24-14)9-2-1-3-11(6-9)20(22)23/h1-3,6,8,10,12-13,18H,4-5,7H2,(H,19,21)
InChIKeyZDWCLMJYMVINRS-UHFFFAOYSA-N
XLogP2.34
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.34
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

N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromophenyl)-1,3-thiazole-5-carboxamide
CID 18534894
N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(4-cyanophenyl)-1,3-thiazole-5-carboxamide
CID 18535116
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-bromophenyl)-1,3-thiazole-2-carboxamide
CID 70027522
ethyl 2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 54007539
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-(6-chloro-3-pyridinyl)thiophene-2-carboxamide
CID 18535453
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-carbamoylphenyl)thiophene-2-carboxamide
CID 10132120
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-(1,3-thiazol-2-yl)phenyl]furan-2-carboxamide
CID 18535005
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 10131402
N-(7-azabicyclo[2.2.1]heptan-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 18535502
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 70026122
methyl 6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]thieno[3,2-c]pyridine-2-carboxylate
CID 91092747
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]furan-2-carboxamide
CID 18535376

Frequently Asked Questions

What is the IUPAC name of N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 18535437) is N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is O=C(NC1CC2CCC1N2)c1cnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is ZDWCLMJYMVINRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c21-15(19-13-7-10-4-5-12(13)18-10)14-8-17-16(24-14)9-2-1-3-11(6-9)20(22)23/h1-3,6,8,10,12-13,18H,4-5,7H2,(H,19,21).
What are the key properties of N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 344.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 18535437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).