N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde

C18H27N3O2S — CID 144710311

IUPACN-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde
SMILESC=O.CC.CC(=O)N[C@@H](Cc1ccc(N)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C15H19N3OS.C2H6.CH2O/c1-9-10(2)20-15(17-9)14(18-11(3)19)8-12-4-6-13(16)7-5-12;2*1-2/h4-7,14H,8,16H2,1-3H3,(H,18,19);1-2H3;1H2/t14-;;/m0../s1
InChIKeyMOPBDNMQLZIFKJ-UTLKBRERSA-N
MW349.50 g/mol
LogP3.60
Rot. Bonds4

About N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde

N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde (PubChem CID 144710311) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde.

Molecular Properties

Compound NameN-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde
PubChem CID144710311
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde
SMILESC=O.CC.CC(=O)N[C@@H](Cc1ccc(N)cc1)c1nc(C)c(C)s1
InChIInChI=1S/C15H19N3OS.C2H6.CH2O/c1-9-10(2)20-15(17-9)14(18-11(3)19)8-12-4-6-13(16)7-5-12;2*1-2/h4-7,14H,8,16H2,1-3H3,(H,18,19);1-2H3;1H2/t14-;;/m0../s1
InChIKeyMOPBDNMQLZIFKJ-UTLKBRERSA-N
XLogP3.60
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde?
The IUPAC name of N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde (CID 144710311) is N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde.
What is the SMILES notation for N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde?
The canonical SMILES for N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde is C=O.CC.CC(=O)N[C@@H](Cc1ccc(N)cc1)c1nc(C)c(C)s1.
What is the InChIKey of N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde?
The InChIKey is MOPBDNMQLZIFKJ-UTLKBRERSA-N. The full InChI is InChI=1S/C15H19N3OS.C2H6.CH2O/c1-9-10(2)20-15(17-9)14(18-11(3)19)8-12-4-6-13(16)7-5-12;2*1-2/h4-7,14H,8,16H2,1-3H3,(H,18,19);1-2H3;1H2/t14-;;/m0../s1.
What are the key properties of N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde?
N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde has a molecular weight of 349.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(4-aminophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide;ethane;formaldehyde is sourced from PubChem (CID 144710311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).