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

C18H17ClN6O3S — CID 78847003

IUPACN-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncnc3sccc23)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H17ClN6O3S/c19-14-9-12(25(27)28)1-2-15(14)22-16(26)10-23-4-6-24(7-5-23)17-13-3-8-29-18(13)21-11-20-17/h1-3,8-9,11H,4-7,10H2,(H,22,26)
InChIKeyRBIUWGUQDHZJAJ-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.01
Rot. Bonds5

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

N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide (PubChem CID 78847003) has the molecular formula C18H17ClN6O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
PubChem CID78847003
Molecular FormulaC18H17ClN6O3S
Molecular Weight432.89 g/mol
Exact Mass432.08
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ncnc3sccc23)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H17ClN6O3S/c19-14-9-12(25(27)28)1-2-15(14)22-16(26)10-23-4-6-24(7-5-23)17-13-3-8-29-18(13)21-11-20-17/h1-3,8-9,11H,4-7,10H2,(H,22,26)
InChIKeyRBIUWGUQDHZJAJ-UHFFFAOYSA-N
XLogP3.01
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.01
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-methyl-4-nitrophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848820
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
N-(2-tert-butylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78848760
2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36888971
N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
N-(4-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78846993
N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019481
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 11940822
N-(2-chloro-4-nitrophenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7409437
N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
N-(1-naphthalen-1-ylethyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78848753

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide (CID 78847003) is N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide is O=C(CN1CCN(c2ncnc3sccc23)CC1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
The InChIKey is RBIUWGUQDHZJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3S/c19-14-9-12(25(27)28)1-2-15(14)22-16(26)10-23-4-6-24(7-5-23)17-13-3-8-29-18(13)21-11-20-17/h1-3,8-9,11H,4-7,10H2,(H,22,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide has a molecular weight of 432.89 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 78847003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).