[4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone

C21H23N7O3S — CID 46335685

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1-c1nnc(N2CCCC2)s1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H23N7O3S/c29-19(25-14-12-24(13-15-25)16-5-7-17(8-6-16)28(30)31)18-4-3-11-27(18)21-23-22-20(32-21)26-9-1-2-10-26/h3-8,11H,1-2,9-10,12-15H2
InChIKeyTXRDIAOJJNABGV-UHFFFAOYSA-N
MW453.53 g/mol
LogP2.80
Rot. Bonds5

About [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone

[4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone (PubChem CID 46335685) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone
PubChem CID46335685
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1-c1nnc(N2CCCC2)s1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H23N7O3S/c29-19(25-14-12-24(13-15-25)16-5-7-17(8-6-16)28(30)31)18-4-3-11-27(18)21-23-22-20(32-21)26-9-1-2-10-26/h3-8,11H,1-2,9-10,12-15H2
InChIKeyTXRDIAOJJNABGV-UHFFFAOYSA-N
XLogP2.80
TPSA100.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

azepan-1-yl-[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanone
CID 20937035
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrole-2-carboxamide
CID 46335796
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
[3-(2-chlorophenyl)-1-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759317
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46079190
[1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3640244
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3434426
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759339
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone (CID 46335685) is [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone is O=C(c1cccn1-c1nnc(N2CCCC2)s1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone?
The InChIKey is TXRDIAOJJNABGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c29-19(25-14-12-24(13-15-25)16-5-7-17(8-6-16)28(30)31)18-4-3-11-27(18)21-23-22-20(32-21)26-9-1-2-10-26/h3-8,11H,1-2,9-10,12-15H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone has a molecular weight of 453.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methanone is sourced from PubChem (CID 46335685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).