(5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

C17H17N3O2S — CID 8006961

IUPAC(5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc([C@H]2CN=C(NCCc3ccccc3)S2)cc1
InChIInChI=1S/C17H17N3O2S/c21-20(22)15-8-6-14(7-9-15)16-12-19-17(23-16)18-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,19)/t16-/m1/s1
InChIKeyPXJYEVDVCITNFI-MRXNPFEDSA-N
MW327.41 g/mol
LogP3.57
Rot. Bonds5

About (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

(5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 8006961) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID8006961
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccc([C@H]2CN=C(NCCc3ccccc3)S2)cc1
InChIInChI=1S/C17H17N3O2S/c21-20(22)15-8-6-14(7-9-15)16-12-19-17(23-16)18-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,19)/t16-/m1/s1
InChIKeyPXJYEVDVCITNFI-MRXNPFEDSA-N
XLogP3.57
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylphenyl)-5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 3778243
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11614691
2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519963
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
2-bromo-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519934
N-[1-(4-nitrophenyl)ethyl]-3-phenylpropan-1-amine
CID 43297352
N-[2-(4-nitrophenyl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 115611145

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 8006961) is (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc([C@H]2CN=C(NCCc3ccccc3)S2)cc1.
What is the InChIKey of (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is PXJYEVDVCITNFI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-20(22)15-8-6-14(7-9-15)16-12-19-17(23-16)18-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,19)/t16-/m1/s1.
What are the key properties of (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine?
(5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 327.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-nitrophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 8006961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).