1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea

C20H16ClN9OS — CID 89382518

IUPAC1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ncc(CCN3CCn4ncc5ncnc3c54)s2)cc1Cl
InChIInChI=1S/C20H16ClN9OS/c21-15-7-13(2-1-12(15)8-22)27-19(31)28-20-23-9-14(32-20)3-4-29-5-6-30-17-16(10-26-30)24-11-25-18(17)29/h1-2,7,9-11H,3-6H2,(H2,23,27,28,31)
InChIKeyVLVYZVWGFCAARC-UHFFFAOYSA-N
MW465.93 g/mol
LogP3.51
Rot. Bonds5

About 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea

1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 89382518) has the molecular formula C20H16ClN9OS and a molecular weight of 465.93 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID89382518
Molecular FormulaC20H16ClN9OS
Molecular Weight465.93 g/mol
Exact Mass465.09
IUPAC Name1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea
SMILESN#Cc1ccc(NC(=O)Nc2ncc(CCN3CCn4ncc5ncnc3c54)s2)cc1Cl
InChIInChI=1S/C20H16ClN9OS/c21-15-7-13(2-1-12(15)8-22)27-19(31)28-20-23-9-14(32-20)3-4-29-5-6-30-17-16(10-26-30)24-11-25-18(17)29/h1-2,7,9-11H,3-6H2,(H2,23,27,28,31)
InChIKeyVLVYZVWGFCAARC-UHFFFAOYSA-N
XLogP3.51
TPSA124.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea with MolForge

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Related Compounds

tert-butyl N-[2-[2-[(3-chloro-4-cyanophenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]carbamate
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CID 88954343
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CID 161124246
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
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CID 45137695
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1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea (CID 89382518) is 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea is N#Cc1ccc(NC(=O)Nc2ncc(CCN3CCn4ncc5ncnc3c54)s2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is VLVYZVWGFCAARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN9OS/c21-15-7-13(2-1-12(15)8-22)27-19(31)28-20-23-9-14(32-20)3-4-29-5-6-30-17-16(10-26-30)24-11-25-18(17)29/h1-2,7,9-11H,3-6H2,(H2,23,27,28,31).
What are the key properties of 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea?
1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 465.93 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)-3-[5-[2-(1,2,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-9-yl)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 89382518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).