N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide

C21H21N3O4S — CID 4646219

IUPACN-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C21H21N3O4S/c1-2-3-4-12-28-18-7-5-6-16(13-18)20(25)23-21-22-19(14-29-21)15-8-10-17(11-9-15)24(26)27/h5-11,13-14H,2-4,12H2,1H3,(H,22,23,25)
InChIKeyKPSBPZKEGOONRB-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.54
Rot. Bonds9

About N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide

N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide (PubChem CID 4646219) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
PubChem CID4646219
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
SMILESCCCCCOc1cccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
InChIInChI=1S/C21H21N3O4S/c1-2-3-4-12-28-18-7-5-6-16(13-18)20(25)23-21-22-19(14-29-21)15-8-10-17(11-9-15)24(26)27/h5-11,13-14H,2-4,12H2,1H3,(H,22,23,25)
InChIKeyKPSBPZKEGOONRB-UHFFFAOYSA-N
XLogP5.54
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
3-butoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 3524855
N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4133281
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
CID 15916634
3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2283270
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19197460
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
2-chloro-N-[4-(3-dodecoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 59943391

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide?
The IUPAC name of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide (CID 4646219) is N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide?
The canonical SMILES for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide is CCCCCOc1cccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1.
What is the InChIKey of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide?
The InChIKey is KPSBPZKEGOONRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-3-4-12-28-18-7-5-6-16(13-18)20(25)23-21-22-19(14-29-21)15-8-10-17(11-9-15)24(26)27/h5-11,13-14H,2-4,12H2,1H3,(H,22,23,25).
What are the key properties of N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide?
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide has a molecular weight of 411.48 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide is sourced from PubChem (CID 4646219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).