N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine

C24H22N4O3S — CID 101494799

IUPACN-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine
SMILESCOc1ccc(CNc2nc3nc4c(c(-c5ccc([N+](=O)[O-])cc5)c3s2)CCCC4)cc1
InChIInChI=1S/C24H22N4O3S/c1-31-18-12-6-15(7-13-18)14-25-24-27-23-22(32-24)21(19-4-2-3-5-20(19)26-23)16-8-10-17(11-9-16)28(29)30/h6-13H,2-5,14H2,1H3,(H,25,26,27)
InChIKeyGAROKYWFAZGQPZ-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.77
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine

N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine (PubChem CID 101494799) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine
PubChem CID101494799
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine
SMILESCOc1ccc(CNc2nc3nc4c(c(-c5ccc([N+](=O)[O-])cc5)c3s2)CCCC4)cc1
InChIInChI=1S/C24H22N4O3S/c1-31-18-12-6-15(7-13-18)14-25-24-27-23-22(32-24)21(19-4-2-3-5-20(19)26-23)16-8-10-17(11-9-16)28(29)30/h6-13H,2-5,14H2,1H3,(H,25,26,27)
InChIKeyGAROKYWFAZGQPZ-UHFFFAOYSA-N
XLogP5.77
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine (CID 101494799) is N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine is COc1ccc(CNc2nc3nc4c(c(-c5ccc([N+](=O)[O-])cc5)c3s2)CCCC4)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
The InChIKey is GAROKYWFAZGQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-31-18-12-6-15(7-13-18)14-25-24-27-23-22(32-24)21(19-4-2-3-5-20(19)26-23)16-8-10-17(11-9-16)28(29)30/h6-13H,2-5,14H2,1H3,(H,25,26,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine?
N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine has a molecular weight of 446.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-9-(4-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-2-amine is sourced from PubChem (CID 101494799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).