[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol

C19H28N4O4S — CID 176652783

IUPAC[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol
SMILESCC(C)(C)NC(=O)OCCCC(=O)Nc1nc(-c2cccc(N)c2)cs1.CO
InChIInChI=1S/C18H24N4O3S.CH4O/c1-18(2,3)22-17(24)25-9-5-8-15(23)21-16-20-14(11-26-16)12-6-4-7-13(19)10-12;1-2/h4,6-7,10-11H,5,8-9,19H2,1-3H3,(H,22,24)(H,20,21,23);2H,1H3
InChIKeyMIMYWGAIFCRINA-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.24
Rot. Bonds6

About [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol

[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol (PubChem CID 176652783) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol.

Molecular Properties

Compound Name[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol
PubChem CID176652783
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol
SMILESCC(C)(C)NC(=O)OCCCC(=O)Nc1nc(-c2cccc(N)c2)cs1.CO
InChIInChI=1S/C18H24N4O3S.CH4O/c1-18(2,3)22-17(24)25-9-5-8-15(23)21-16-20-14(11-26-16)12-6-4-7-13(19)10-12;1-2/h4,6-7,10-11H,5,8-9,19H2,1-3H3,(H,22,24)(H,20,21,23);2H,1H3
InChIKeyMIMYWGAIFCRINA-UHFFFAOYSA-N
XLogP3.24
TPSA126.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate
CID 176652780
8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
CID 53323224
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 28861460
4-methoxy-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butanamide
CID 47045100
[4-(3-aminophenyl)-1,3-thiazol-2-yl]urea
CID 43551246
4-(4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19197128
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 28861500
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-(4-ethylphenoxy)acetamide
CID 28861553
4-(2,6-dimethylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 108769761
N-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 28861417
4-(4-chlorophenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 19197145
4-(2-aminophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 84560731

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol?
The IUPAC name of [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol (CID 176652783) is [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol.
What is the SMILES notation for [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol?
The canonical SMILES for [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol is CC(C)(C)NC(=O)OCCCC(=O)Nc1nc(-c2cccc(N)c2)cs1.CO.
What is the InChIKey of [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol?
The InChIKey is MIMYWGAIFCRINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S.CH4O/c1-18(2,3)22-17(24)25-9-5-8-15(23)21-16-20-14(11-26-16)12-6-4-7-13(19)10-12;1-2/h4,6-7,10-11H,5,8-9,19H2,1-3H3,(H,22,24)(H,20,21,23);2H,1H3.
What are the key properties of [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol?
[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol has a molecular weight of 408.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol is sourced from PubChem (CID 176652783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).