N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide

C21H19ClN4O4S — CID 16959511

IUPACN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-13-19(14-2-4-15(22)5-3-14)23-21(31-13)24-20(27)17-12-16(26(28)29)6-7-18(17)25-8-10-30-11-9-25/h2-7,12H,8-11H2,1H3,(H,23,24,27)
InChIKeyRXNLIRZYASSWQP-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.77
Rot. Bonds5

About N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide

N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 16959511) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID16959511
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC NameN-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-13-19(14-2-4-15(22)5-3-14)23-21(31-13)24-20(27)17-12-16(26(28)29)6-7-18(17)25-8-10-30-11-9-25/h2-7,12H,8-11H2,1H3,(H,23,24,27)
InChIKeyRXNLIRZYASSWQP-UHFFFAOYSA-N
XLogP4.77
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298949
N-(4-methyl-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408940
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 16550213
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951
N-[2-[(4-chlorobenzoyl)amino]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55750229
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 33302034
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 8780968
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 26291746
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(methylamino)-5-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide (CID 16959511) is N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide is Cc1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is RXNLIRZYASSWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-13-19(14-2-4-15(22)5-3-14)23-21(31-13)24-20(27)17-12-16(26(28)29)6-7-18(17)25-8-10-30-11-9-25/h2-7,12H,8-11H2,1H3,(H,23,24,27).
What are the key properties of N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 458.93 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 16959511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).