N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide

C24H24N4O5S — CID 28688283

IUPACN-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C24H24N4O5S/c29-15-19-8-10-22(33-19)16-5-4-6-17(13-16)25-24(34)26-23(30)20-14-18(28(31)32)7-9-21(20)27-11-2-1-3-12-27/h4-10,13-14,29H,1-3,11-12,15H2,(H2,25,26,30,34)
InChIKeyDRHCMDCZYCZXOV-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.46
Rot. Bonds6

About N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide

N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 28688283) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID28688283
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC NameN-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C24H24N4O5S/c29-15-19-8-10-22(33-19)16-5-4-6-17(13-16)25-24(34)26-23(30)20-14-18(28(31)32)7-9-21(20)27-11-2-1-3-12-27/h4-10,13-14,29H,1-3,11-12,15H2,(H2,25,26,30,34)
InChIKeyDRHCMDCZYCZXOV-UHFFFAOYSA-N
XLogP4.46
TPSA120.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 28674601
4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 28688268
2-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3941251
N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 28670712
3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]carbamothioylamino]benzoic acid
CID 28688294
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 28674491
5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
CID 43914494
N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 4004013
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710
N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 28674232
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide (CID 28688283) is N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide is O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is DRHCMDCZYCZXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c29-15-19-8-10-22(33-19)16-5-4-6-17(13-16)25-24(34)26-23(30)20-14-18(28(31)32)7-9-21(20)27-11-2-1-3-12-27/h4-10,13-14,29H,1-3,11-12,15H2,(H2,25,26,30,34).
What are the key properties of N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide?
N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 480.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 28688283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).