N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

C20H22N6O3S — CID 78848820

IUPACN-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H22N6O3S/c1-14-12-15(26(28)29)2-3-17(14)23-18(27)4-6-24-7-9-25(10-8-24)19-16-5-11-30-20(16)22-13-21-19/h2-3,5,11-13H,4,6-10H2,1H3,(H,23,27)
InChIKeyFKOAPWCSDXJEAI-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.06
Rot. Bonds6

About N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (PubChem CID 78848820) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
PubChem CID78848820
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC NameN-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H22N6O3S/c1-14-12-15(26(28)29)2-3-17(14)23-18(27)4-6-24-7-9-25(10-8-24)19-16-5-11-30-20(16)22-13-21-19/h2-3,5,11-13H,4,6-10H2,1H3,(H,23,27)
InChIKeyFKOAPWCSDXJEAI-UHFFFAOYSA-N
XLogP3.06
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.06
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-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78847003
N-(5-methyl-1,2-oxazol-3-yl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 86923353
N-(methylcarbamoyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 86931052
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 33397551
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 112810322
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845
N-(2-methyl-4-nitrophenyl)-2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35960752
N-(2-tert-butylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78848760
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 110899307
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 110921497
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (CID 78848820) is N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The InChIKey is FKOAPWCSDXJEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-14-12-15(26(28)29)2-3-17(14)23-18(27)4-6-24-7-9-25(10-8-24)19-16-5-11-30-20(16)22-13-21-19/h2-3,5,11-13H,4,6-10H2,1H3,(H,23,27).
What are the key properties of N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide has a molecular weight of 426.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 78848820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).