N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

C27H27N5O4S — CID 17314715

IUPACN-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C27H27N5O4S/c1-18-16-21(11-12-22(18)29-25(33)19-8-4-2-5-9-19)28-27(37)30-26(34)20-10-13-23(24(17-20)32(35)36)31-14-6-3-7-15-31/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H,29,33)(H2,28,30,34,37)
InChIKeyHLWFIWFIHXIAII-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.27
Rot. Bonds6

About N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17314715) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID17314715
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C27H27N5O4S/c1-18-16-21(11-12-22(18)29-25(33)19-8-4-2-5-9-19)28-27(37)30-26(34)20-10-13-23(24(17-20)32(35)36)31-14-6-3-7-15-31/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H,29,33)(H2,28,30,34,37)
InChIKeyHLWFIWFIHXIAII-UHFFFAOYSA-N
XLogP5.27
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2977799

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17314715) is N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is Cc1cc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1.
What is the InChIKey of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is HLWFIWFIHXIAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-18-16-21(11-12-22(18)29-25(33)19-8-4-2-5-9-19)28-27(37)30-26(34)20-10-13-23(24(17-20)32(35)36)31-14-6-3-7-15-31/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H,29,33)(H2,28,30,34,37).
What are the key properties of N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 517.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzamido-3-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17314715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).