1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride

C23H21Cl2N4O2S- — CID 19876887

IUPAC1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride
SMILESCl.Cl.O=C(NCC1=CSC(c2cccnc2)[N-]1)Nc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C23H19N4O2S.2ClH/c28-21(16-6-2-1-3-7-16)17-8-4-10-19(12-17)27-23(29)25-14-20-15-30-22(26-20)18-9-5-11-24-13-18;;/h1-13,15,22H,14H2,(H2,25,27,29);2*1H/q-1;;
InChIKeyMQVKDABWNZSRDS-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.94
Rot. Bonds6

About 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride

1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride (PubChem CID 19876887) has the molecular formula C23H21Cl2N4O2S- and a molecular weight of 488.42 g/mol. Its IUPAC name is 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride
PubChem CID19876887
Molecular FormulaC23H21Cl2N4O2S-
Molecular Weight488.42 g/mol
Exact Mass487.08
IUPAC Name1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride
SMILESCl.Cl.O=C(NCC1=CSC(c2cccnc2)[N-]1)Nc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C23H19N4O2S.2ClH/c28-21(16-6-2-1-3-7-16)17-8-4-10-19(12-17)27-23(29)25-14-20-15-30-22(26-20)18-9-5-11-24-13-18;;/h1-13,15,22H,14H2,(H2,25,27,29);2*1H/q-1;;
InChIKeyMQVKDABWNZSRDS-UHFFFAOYSA-N
XLogP5.94
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54190089
2-pyridin-3-yl-N-[3-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 19894108
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
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methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
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1-(3-acetylphenyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
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3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride?
The IUPAC name of 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride (CID 19876887) is 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride.
What is the SMILES notation for 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride?
The canonical SMILES for 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride is Cl.Cl.O=C(NCC1=CSC(c2cccnc2)[N-]1)Nc1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride?
The InChIKey is MQVKDABWNZSRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N4O2S.2ClH/c28-21(16-6-2-1-3-7-16)17-8-4-10-19(12-17)27-23(29)25-14-20-15-30-22(26-20)18-9-5-11-24-13-18;;/h1-13,15,22H,14H2,(H2,25,27,29);2*1H/q-1;;.
What are the key properties of 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride?
1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride has a molecular weight of 488.42 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzoylphenyl)-3-[(2-pyridin-3-yl-2H-1,3-thiazol-3-id-4-yl)methyl]urea;dihydrochloride is sourced from PubChem (CID 19876887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).