N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C21H23N5O5S — CID 108726695

IUPACN-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1nc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc1CN1CCC(C)CC1
InChIInChI=1S/C21H23N5O5S/c1-12-6-8-24(9-7-12)10-16-13(2)22-21(32-16)23-17(27)11-25-19(28)14-4-3-5-15(26(30)31)18(14)20(25)29/h3-5,12H,6-11H2,1-2H3,(H,22,23,27)
InChIKeyXJVRZBDOAQRZFB-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.83
Rot. Bonds6

About N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 108726695) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID108726695
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1nc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc1CN1CCC(C)CC1
InChIInChI=1S/C21H23N5O5S/c1-12-6-8-24(9-7-12)10-16-13(2)22-21(32-16)23-17(27)11-25-19(28)14-4-3-5-15(26(30)31)18(14)20(25)29/h3-5,12H,6-11H2,1-2H3,(H,22,23,27)
InChIKeyXJVRZBDOAQRZFB-UHFFFAOYSA-N
XLogP2.83
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 16559120
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 2666576
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55677481
2-(4-bromophenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108726788
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 108726673
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide
CID 108750827
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 108726695) is N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1nc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc1CN1CCC(C)CC1.
What is the InChIKey of N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is XJVRZBDOAQRZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-12-6-8-24(9-7-12)10-16-13(2)22-21(32-16)23-17(27)11-25-19(28)14-4-3-5-15(26(30)31)18(14)20(25)29/h3-5,12H,6-11H2,1-2H3,(H,22,23,27).
What are the key properties of N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 457.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 108726695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).