N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

C21H21N5O4S2 — CID 161342107

IUPACN-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H21N5O4S2/c1-13-3-5-14(6-4-13)17-18(20(28)25-11-9-24(2)10-12-25)32-21(22-17)23-19(27)15-7-8-16(31-15)26(29)30/h3-8H,9-12H2,1-2H3,(H,22,23,27)
InChIKeyVMUPBESZWPONFH-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.73
Rot. Bonds5

About N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide

N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 161342107) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
PubChem CID161342107
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC NameN-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H21N5O4S2/c1-13-3-5-14(6-4-13)17-18(20(28)25-11-9-24(2)10-12-25)32-21(22-17)23-19(27)15-7-8-16(31-15)26(29)30/h3-8H,9-12H2,1-2H3,(H,22,23,27)
InChIKeyVMUPBESZWPONFH-UHFFFAOYSA-N
XLogP3.73
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.73
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'}

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Related Compounds

N-[5-(4-bromo-3-methylphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 161107389
[4-[2-(furan-2-yl)-4-phenyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 46456067
N-[4-(4-butoxyphenyl)-5-(3,5-dimethylphenoxy)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463829
N-[4-(4-tert-butylphenyl)-5-phenoxy-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 146592926
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-nitrothiophene-2-carboxamide
CID 55663619
N-[4-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463419
N-[5-(4-tert-butylphenoxy)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 137463424
N-[5-(4-tert-butylphenoxy)-4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide
CID 146592944
N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105
N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 4152781
N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 4110990
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide
CID 2412130

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide (CID 161342107) is N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is Cc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is VMUPBESZWPONFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-13-3-5-14(6-4-13)17-18(20(28)25-11-9-24(2)10-12-25)32-21(22-17)23-19(27)15-7-8-16(31-15)26(29)30/h3-8H,9-12H2,1-2H3,(H,22,23,27).
What are the key properties of N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide?
N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 161342107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).