1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride

C16H19Cl3N4O2S — CID 87736854

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride
SMILESCl.O=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(CN2CCOCC2)cs1
InChIInChI=1S/C16H18Cl2N4O2S.ClH/c17-13-2-1-11(7-14(13)18)8-19-15(23)21-16-20-12(10-25-16)9-22-3-5-24-6-4-22;/h1-2,7,10H,3-6,8-9H2,(H2,19,20,21,23);1H
InChIKeyCMJCHKAQXLJALM-UHFFFAOYSA-N
MW437.78 g/mol
LogP4.03
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride

1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride (PubChem CID 87736854) has the molecular formula C16H19Cl3N4O2S and a molecular weight of 437.78 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride
PubChem CID87736854
Molecular FormulaC16H19Cl3N4O2S
Molecular Weight437.78 g/mol
Exact Mass436.03
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride
SMILESCl.O=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(CN2CCOCC2)cs1
InChIInChI=1S/C16H18Cl2N4O2S.ClH/c17-13-2-1-11(7-14(13)18)8-19-15(23)21-16-20-12(10-25-16)9-22-3-5-24-6-4-22;/h1-2,7,10H,3-6,8-9H2,(H2,19,20,21,23);1H
InChIKeyCMJCHKAQXLJALM-UHFFFAOYSA-N
XLogP4.03
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.78
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25051530
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25052048
1-methyl-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea
CID 47173590
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 25051873
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2-pyrrolidin-1-ylethoxymethyl)-1,3-thiazol-2-yl]urea;oxalic acid
CID 87756290
2-(4-hydroxyphenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 78837285
2-chloro-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 78776017
1-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
CID 78776007
1-(4-chlorophenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 112761977
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87171934
2-(4-chlorophenyl)sulfanyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 78776000
1-[(3,4-dichlorophenyl)methyl]-3-[4-(2,3,4,6,7,8-hexahydro-1H-quinolizin-1-ylmethoxymethyl)-1,3-thiazol-2-yl]urea
CID 87718501

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride (CID 87736854) is 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride is Cl.O=C(NCc1ccc(Cl)c(Cl)c1)Nc1nc(CN2CCOCC2)cs1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride?
The InChIKey is CMJCHKAQXLJALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O2S.ClH/c17-13-2-1-11(7-14(13)18)8-19-15(23)21-16-20-12(10-25-16)9-22-3-5-24-6-4-22;/h1-2,7,10H,3-6,8-9H2,(H2,19,20,21,23);1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride?
1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride has a molecular weight of 437.78 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride is sourced from PubChem (CID 87736854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).