1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea

C35H42N8O6S2 — CID 158774005

IUPAC1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea
SMILESCN1CCC(CNC(=O)Nc2cc(-c3cccs3)ccc2[N+](=O)[O-])CC1.O=C(NCC1CCNCC1)Nc1cc(-c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O3S.C17H20N4O3S/c1-21-8-6-13(7-9-21)12-19-18(23)20-15-11-14(17-3-2-10-26-17)4-5-16(15)22(24)25;22-17(19-11-12-5-7-18-8-6-12)20-14-10-13(16-2-1-9-25-16)3-4-15(14)21(23)24/h2-5,10-11,13H,6-9,12H2,1H3,(H2,19,20,23);1-4,9-10,12,18H,5-8,11H2,(H2,19,20,22)
InChIKeyIQFXUWCOMXBQLR-UHFFFAOYSA-N
MW734.91 g/mol
LogP7.23
Rot. Bonds10

About 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea

1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea (PubChem CID 158774005) has the molecular formula C35H42N8O6S2 and a molecular weight of 734.91 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea
PubChem CID158774005
Molecular FormulaC35H42N8O6S2
Molecular Weight734.91 g/mol
Exact Mass734.27
IUPAC Name1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea
SMILESCN1CCC(CNC(=O)Nc2cc(-c3cccs3)ccc2[N+](=O)[O-])CC1.O=C(NCC1CCNCC1)Nc1cc(-c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O3S.C17H20N4O3S/c1-21-8-6-13(7-9-21)12-19-18(23)20-15-11-14(17-3-2-10-26-17)4-5-16(15)22(24)25;22-17(19-11-12-5-7-18-8-6-12)20-14-10-13(16-2-1-9-25-16)3-4-15(14)21(23)24/h2-5,10-11,13H,6-9,12H2,1H3,(H2,19,20,23);1-4,9-10,12,18H,5-8,11H2,(H2,19,20,22)
InChIKeyIQFXUWCOMXBQLR-UHFFFAOYSA-N
XLogP7.23
TPSA183.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.91
LogP ≤ 57.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid
CID 70982745
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
N-(2-nitro-4-thiophen-2-ylphenyl)acetamide
CID 110477271
N-(2-nitro-5-thiophen-2-ylphenyl)formamide
CID 168651677
4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
CID 59736694
2-hydroxy-N-[(1-methylpiperidin-4-yl)methyl]-3-nitrobenzamide
CID 103800178
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
(1-acetylazetidin-3-yl)methyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate;(1-acetylazetidin-3-yl)methyl N-(2-nitro-5-thiophen-2-ylphenyl)carbamate;azetidin-3-ylmethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate;azetidin-3-ylmethyl N-(2-nitro-5-thiophen-2-ylphenyl)carbamate;5-bromo-2-nitroaniline;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;tert-butyl 3-[(2-nitro-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate;(1-methylazetidin-3-yl)methyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate;(1-methylazetidin-3-yl)methyl N-(2-nitro-5-thiophen-2-ylphenyl)carbamate;2-nitro-5-thiophen-2-ylaniline;thiophen-2-ylboronic acid
CID 161463828
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
2-(1-acetylpiperidin-4-yl)-N-(2-iodo-5-thiophen-2-ylphenyl)acetamide
CID 71007326
N-[(1-methylpiperidin-4-yl)methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 16886515
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylpiperazine-1-carboxamide
CID 71465922

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea?
The IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea (CID 158774005) is 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea?
The canonical SMILES for 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea is CN1CCC(CNC(=O)Nc2cc(-c3cccs3)ccc2[N+](=O)[O-])CC1.O=C(NCC1CCNCC1)Nc1cc(-c2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea?
The InChIKey is IQFXUWCOMXBQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S.C17H20N4O3S/c1-21-8-6-13(7-9-21)12-19-18(23)20-15-11-14(17-3-2-10-26-17)4-5-16(15)22(24)25;22-17(19-11-12-5-7-18-8-6-12)20-14-10-13(16-2-1-9-25-16)3-4-15(14)21(23)24/h2-5,10-11,13H,6-9,12H2,1H3,(H2,19,20,23);1-4,9-10,12,18H,5-8,11H2,(H2,19,20,22).
What are the key properties of 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea?
1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea has a molecular weight of 734.91 g/mol, XLogP of 7.23, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-4-yl)methyl]-3-(2-nitro-5-thiophen-2-ylphenyl)urea;1-(2-nitro-5-thiophen-2-ylphenyl)-3-(piperidin-4-ylmethyl)urea is sourced from PubChem (CID 158774005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).