3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine

C24H17ClN4S — CID 108775820

IUPAC3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine
SMILESClc1nc2ccccc2nc1NCc1cccc(-c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C24H17ClN4S/c25-22-23(28-20-12-5-4-11-19(20)27-22)26-14-16-7-6-10-18(13-16)24-29-21(15-30-24)17-8-2-1-3-9-17/h1-13,15H,14H2,(H,26,28)
InChIKeyBOVCDNGPTWSVPO-UHFFFAOYSA-N
MW428.95 g/mol
LogP6.69
Rot. Bonds5

About 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine

3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine (PubChem CID 108775820) has the molecular formula C24H17ClN4S and a molecular weight of 428.95 g/mol. Its IUPAC name is 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine
PubChem CID108775820
Molecular FormulaC24H17ClN4S
Molecular Weight428.95 g/mol
Exact Mass428.09
IUPAC Name3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine
SMILESClc1nc2ccccc2nc1NCc1cccc(-c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C24H17ClN4S/c25-22-23(28-20-12-5-4-11-19(20)27-22)26-14-16-7-6-10-18(13-16)24-29-21(15-30-24)17-8-2-1-3-9-17/h1-13,15H,14H2,(H,26,28)
InChIKeyBOVCDNGPTWSVPO-UHFFFAOYSA-N
XLogP6.69
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.95
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]quinoxalin-2-amine
CID 108772125
3-[[(3-chloroquinoxalin-2-yl)amino]methyl]benzoic acid
CID 108778334
ethyl N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108738545
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]methanesulfonamide
CID 108782467
2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 108738492
5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
CID 108775791
1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 108775789
ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate
CID 108775811
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]naphthalene-1-carboxamide
CID 108761369
3-chloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]quinoxalin-2-amine
CID 108771451
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 54774064
4-oxo-4-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide
CID 108738568

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine?
The IUPAC name of 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine (CID 108775820) is 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine.
What is the SMILES notation for 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine?
The canonical SMILES for 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine is Clc1nc2ccccc2nc1NCc1cccc(-c2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine?
The InChIKey is BOVCDNGPTWSVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4S/c25-22-23(28-20-12-5-4-11-19(20)27-22)26-14-16-7-6-10-18(13-16)24-29-21(15-30-24)17-8-2-1-3-9-17/h1-13,15H,14H2,(H,26,28).
What are the key properties of 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine?
3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine has a molecular weight of 428.95 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine is sourced from PubChem (CID 108775820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).