N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide

C21H23N5O3S — CID 20605904

IUPACN-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(=S)NCCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H23N5O3S/c27-20-23-18-3-1-2-4-19(18)25(20)16-10-13-24(14-11-16)21(30)22-12-9-15-5-7-17(8-6-15)26(28)29/h1-8,16H,9-14H2,(H,22,30)(H,23,27)
InChIKeySKJRICCROBXQHZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.99
Rot. Bonds5

About N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide

N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide (PubChem CID 20605904) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide
PubChem CID20605904
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(=S)NCCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H23N5O3S/c27-20-23-18-3-1-2-4-19(18)25(20)16-10-13-24(14-11-16)21(30)22-12-9-15-5-7-17(8-6-15)26(28)29/h1-8,16H,9-14H2,(H,22,30)(H,23,27)
InChIKeySKJRICCROBXQHZ-UHFFFAOYSA-N
XLogP2.99
TPSA96.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-nitro-N-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 67741876
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 4770827
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
N-[2-(dimethylamino)-2-oxoethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 136577151
3-[1-[3-(2-chlorophenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3291223
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
3-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 60531984
3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968462
3-[1-[2-(aminomethyl)-2-ethylbutanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172967992

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide?
The IUPAC name of N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide (CID 20605904) is N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide is O=c1[nH]c2ccccc2n1C1CCN(C(=S)NCCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide?
The InChIKey is SKJRICCROBXQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-20-23-18-3-1-2-4-19(18)25(20)16-10-13-24(14-11-16)21(30)22-12-9-15-5-7-17(8-6-15)26(28)29/h1-8,16H,9-14H2,(H,22,30)(H,23,27).
What are the key properties of N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide?
N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide has a molecular weight of 425.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 20605904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).