methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate

C21H30N4O6S — CID 176652780

IUPACmethanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.CO
InChIInChI=1S/C20H26N4O5S.CH4O/c1-20(2,3)23-19(26)29-11-6-4-5-10-17(25)22-18-21-16(13-30-18)14-8-7-9-15(12-14)24(27)28;1-2/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,23,26)(H,21,22,25);2H,1H3
InChIKeySGPGFAVWJVIJFL-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.35
Rot. Bonds9

About methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate

methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate (PubChem CID 176652780) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate.

Molecular Properties

Compound Namemethanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate
PubChem CID176652780
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC Namemethanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.CO
InChIInChI=1S/C20H26N4O5S.CH4O/c1-20(2,3)23-19(26)29-11-6-4-5-10-17(25)22-18-21-16(13-30-18)14-8-7-9-15(12-14)24(27)28;1-2/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,23,26)(H,21,22,25);2H,1H3
InChIKeySGPGFAVWJVIJFL-UHFFFAOYSA-N
XLogP4.35
TPSA143.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol
CID 176652783
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
4-(4-chlorophenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 19184062
4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 41086935
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2123578
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
CID 23831503
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23861696
2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 18586787
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509

Frequently Asked Questions

What is the IUPAC name of methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate?
The IUPAC name of methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate (CID 176652780) is methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate.
What is the SMILES notation for methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate?
The canonical SMILES for methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCCCCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.CO.
What is the InChIKey of methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate?
The InChIKey is SGPGFAVWJVIJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S.CH4O/c1-20(2,3)23-19(26)29-11-6-4-5-10-17(25)22-18-21-16(13-30-18)14-8-7-9-15(12-14)24(27)28;1-2/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,23,26)(H,21,22,25);2H,1H3.
What are the key properties of methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate?
methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate has a molecular weight of 466.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;[6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-6-oxohexyl] N-tert-butylcarbamate is sourced from PubChem (CID 176652780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).