1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea

C23H23ClN6O3S — CID 11409406

IUPAC1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)NCCc2ccsc2)nc1
InChIInChI=1S/C23H23ClN6O3S/c24-18-3-4-20(19(12-18)29-23(32)30-21-5-2-17(13-25)14-28-21)33-10-1-8-26-22(31)27-9-6-16-7-11-34-15-16/h2-5,7,11-12,14-15H,1,6,8-10H2,(H2,26,27,31)(H2,28,29,30,32)
InChIKeyOKUSSVIKTGCZJS-UHFFFAOYSA-N
MW499.00 g/mol
LogP4.62
Rot. Bonds10

About 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea

1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea (PubChem CID 11409406) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea.

Molecular Properties

Compound Name1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea
PubChem CID11409406
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)NCCc2ccsc2)nc1
InChIInChI=1S/C23H23ClN6O3S/c24-18-3-4-20(19(12-18)29-23(32)30-21-5-2-17(13-25)14-28-21)33-10-1-8-26-22(31)27-9-6-16-7-11-34-15-16/h2-5,7,11-12,14-15H,1,6,8-10H2,(H2,26,27,31)(H2,28,29,30,32)
InChIKeyOKUSSVIKTGCZJS-UHFFFAOYSA-N
XLogP4.62
TPSA128.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea
CID 91023777
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea
CID 143085113
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea
CID 90794938
2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide
CID 143085126
4-chloro-2-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475728
3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid
CID 18449142
2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide
CID 11477867
N-(5-cyano-2-pyridinyl)thiophene-3-carboxamide
CID 55209975
1-(5-chloro-2-pyridinyl)-3-(3-phenoxypropyl)urea
CID 108883302
2-chloro-N-(5-cyano-2-pyridinyl)acetamide
CID 44574293
1-[5-chloro-2-[3-(dimethylamino)propoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 18449131
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108875470

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea?
The IUPAC name of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea (CID 11409406) is 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea.
What is the SMILES notation for 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea?
The canonical SMILES for 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea is N#Cc1ccc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)NCCc2ccsc2)nc1.
What is the InChIKey of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea?
The InChIKey is OKUSSVIKTGCZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c24-18-3-4-20(19(12-18)29-23(32)30-21-5-2-17(13-25)14-28-21)33-10-1-8-26-22(31)27-9-6-16-7-11-34-15-16/h2-5,7,11-12,14-15H,1,6,8-10H2,(H2,26,27,31)(H2,28,29,30,32).
What are the key properties of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea?
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea has a molecular weight of 499.00 g/mol, XLogP of 4.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea is sourced from PubChem (CID 11409406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).