N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine

C24H39N5O3S — CID 143109779

IUPACN-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine
SMILESCC(=O)Nc1nc(CCc2ccc(N)cc2)c(C)s1.CC(C)N.O=CCCCCCNC=O
InChIInChI=1S/C14H17N3OS.C7H13NO2.C3H9N/c1-9-13(17-14(19-9)16-10(2)18)8-5-11-3-6-12(15)7-4-11;9-6-4-2-1-3-5-8-7-10;1-3(2)4/h3-4,6-7H,5,8,15H2,1-2H3,(H,16,17,18);6-7H,1-5H2,(H,8,10);3H,4H2,1-2H3
InChIKeyYDPCETQDUJCZHG-UHFFFAOYSA-N
MW477.68 g/mol
LogP3.62
Rot. Bonds11

About N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine

N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine (PubChem CID 143109779) has the molecular formula C24H39N5O3S and a molecular weight of 477.68 g/mol. Its IUPAC name is N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine.

Molecular Properties

Compound NameN-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine
PubChem CID143109779
Molecular FormulaC24H39N5O3S
Molecular Weight477.68 g/mol
Exact Mass477.28
IUPAC NameN-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine
SMILESCC(=O)Nc1nc(CCc2ccc(N)cc2)c(C)s1.CC(C)N.O=CCCCCCNC=O
InChIInChI=1S/C14H17N3OS.C7H13NO2.C3H9N/c1-9-13(17-14(19-9)16-10(2)18)8-5-11-3-6-12(15)7-4-11;9-6-4-2-1-3-5-8-7-10;1-3(2)4/h3-4,6-7H,5,8,15H2,1-2H3,(H,16,17,18);6-7H,1-5H2,(H,8,10);3H,4H2,1-2H3
InChIKeyYDPCETQDUJCZHG-UHFFFAOYSA-N
XLogP3.62
TPSA140.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(4-aminophenyl)ethyl]-5-[[4-[3-(dimethylamino)prop-2-enylsulfonyl]phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 175253709
2,4-diamino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
CID 61472147
ethyl 4-[2-[[2-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-hydroxyethyl]amino]ethyl]benzoate
CID 14076218
(2S)-2-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 61474780
2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-N-[2-(dimethylamino)-2-oxoethylidene]-1,3-thiazole-5-carboxamide
CID 143109778
2-acetamido-4-[2-[4-(hydrazinylmethylideneamino)phenyl]ethyl]-N-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 87985555
4-aminobenzaldehyde;6-(methylamino)hexanal
CID 145444574
N-[5-[(dimethylamino)methyl]-4-[2-[4-(methylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;methanimidamide
CID 142927507
methyl 4-[[2-acetamido-4-[2-[4-[(diaminomethylideneamino)methyl]phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate
CID 58659607
N-(4-oxobutyl)formamide;2-phenylethanol
CID 175298453
2-(4-carbamothioylphenyl)-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetamide
CID 63591400
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-5-[(4-methylsulfonylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 154455345

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine?
The IUPAC name of N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine (CID 143109779) is N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine.
What is the SMILES notation for N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine?
The canonical SMILES for N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine is CC(=O)Nc1nc(CCc2ccc(N)cc2)c(C)s1.CC(C)N.O=CCCCCCNC=O.
What is the InChIKey of N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine?
The InChIKey is YDPCETQDUJCZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS.C7H13NO2.C3H9N/c1-9-13(17-14(19-9)16-10(2)18)8-5-11-3-6-12(15)7-4-11;9-6-4-2-1-3-5-8-7-10;1-3(2)4/h3-4,6-7H,5,8,15H2,1-2H3,(H,16,17,18);6-7H,1-5H2,(H,8,10);3H,4H2,1-2H3.
What are the key properties of N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine?
N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine has a molecular weight of 477.68 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-aminophenyl)ethyl]-5-methyl-1,3-thiazol-2-yl]acetamide;N-(6-oxohexyl)formamide;propan-2-amine is sourced from PubChem (CID 143109779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).