N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C24H28N6O6S — CID 17314124

IUPACN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCOc1ccc(N2CCN(C(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N6O6S/c1-36-18-6-8-20(22(16-18)30(34)35)27-11-13-28(14-12-27)24(37)25-23(31)17-5-7-19(21(15-17)29(32)33)26-9-3-2-4-10-26/h5-8,15-16H,2-4,9-14H2,1H3,(H,25,31,37)
InChIKeyRXSFSLRRVHSVLE-UHFFFAOYSA-N
MW528.59 g/mol
LogP3.34
Rot. Bonds6

About N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17314124) has the molecular formula C24H28N6O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID17314124
Molecular FormulaC24H28N6O6S
Molecular Weight528.59 g/mol
Exact Mass528.18
IUPAC NameN-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCOc1ccc(N2CCN(C(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N6O6S/c1-36-18-6-8-20(22(16-18)30(34)35)27-11-13-28(14-12-27)24(37)25-23(31)17-5-7-19(21(15-17)29(32)33)26-9-3-2-4-10-26/h5-8,15-16H,2-4,9-14H2,1H3,(H,25,31,37)
InChIKeyRXSFSLRRVHSVLE-UHFFFAOYSA-N
XLogP3.34
TPSA134.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3,4-dimethylbenzamide
CID 22778838
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17314208
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 17102874
N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103415
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22776618
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17112025
(E)-N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17102891
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5043053
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17314124) is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide is COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is RXSFSLRRVHSVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O6S/c1-36-18-6-8-20(22(16-18)30(34)35)27-11-13-28(14-12-27)24(37)25-23(31)17-5-7-19(21(15-17)29(32)33)26-9-3-2-4-10-26/h5-8,15-16H,2-4,9-14H2,1H3,(H,25,31,37).
What are the key properties of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 528.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17314124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).