N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine

C25H24N4O3S2 — CID 87118398

IUPACN-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(Cc2csc(NC(Cc3ccc([N+](=O)[O-])cc3)c3csc(C4CC4)n3)n2)c1
InChIInChI=1S/C25H24N4O3S2/c1-32-21-4-2-3-17(12-21)11-19-14-34-25(26-19)28-22(23-15-33-24(27-23)18-7-8-18)13-16-5-9-20(10-6-16)29(30)31/h2-6,9-10,12,14-15,18,22H,7-8,11,13H2,1H3,(H,26,28)
InChIKeyNGDQPHPYBDYZNQ-UHFFFAOYSA-N
MW492.63 g/mol
LogP6.38
Rot. Bonds10

About N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine

N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 87118398) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
PubChem CID87118398
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(Cc2csc(NC(Cc3ccc([N+](=O)[O-])cc3)c3csc(C4CC4)n3)n2)c1
InChIInChI=1S/C25H24N4O3S2/c1-32-21-4-2-3-17(12-21)11-19-14-34-25(26-19)28-22(23-15-33-24(27-23)18-7-8-18)13-16-5-9-20(10-6-16)29(30)31/h2-6,9-10,12,14-15,18,22H,7-8,11,13H2,1H3,(H,26,28)
InChIKeyNGDQPHPYBDYZNQ-UHFFFAOYSA-N
XLogP6.38
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 56.38
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-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 87118398) is N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine is COc1cccc(Cc2csc(NC(Cc3ccc([N+](=O)[O-])cc3)c3csc(C4CC4)n3)n2)c1.
What is the InChIKey of N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine?
The InChIKey is NGDQPHPYBDYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-32-21-4-2-3-17(12-21)11-19-14-34-25(26-19)28-22(23-15-33-24(27-23)18-7-8-18)13-16-5-9-20(10-6-16)29(30)31/h2-6,9-10,12,14-15,18,22H,7-8,11,13H2,1H3,(H,26,28).
What are the key properties of N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine?
N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 492.63 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-(4-nitrophenyl)ethyl]-4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 87118398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).