N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide

C18H21BrN4O3S — CID 55821814

IUPACN'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CCc1ccccc1Br
InChIInChI=1S/C18H21BrN4O3S/c1-12-16(27-18(20-12)23-8-10-26-11-9-23)17(25)22-21-15(24)7-6-13-4-2-3-5-14(13)19/h2-5H,6-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyXIIBPDIKOYTCCU-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.44
Rot. Bonds5

About N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide

N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide (PubChem CID 55821814) has the molecular formula C18H21BrN4O3S and a molecular weight of 453.36 g/mol. Its IUPAC name is N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide
PubChem CID55821814
Molecular FormulaC18H21BrN4O3S
Molecular Weight453.36 g/mol
Exact Mass452.05
IUPAC NameN'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide
SMILESCc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CCc1ccccc1Br
InChIInChI=1S/C18H21BrN4O3S/c1-12-16(27-18(20-12)23-8-10-26-11-9-23)17(25)22-21-15(24)7-6-13-4-2-3-5-14(13)19/h2-5H,6-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyXIIBPDIKOYTCCU-UHFFFAOYSA-N
XLogP2.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide?
The IUPAC name of N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide (CID 55821814) is N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide.
What is the SMILES notation for N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide?
The canonical SMILES for N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide is Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CCc1ccccc1Br.
What is the InChIKey of N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide?
The InChIKey is XIIBPDIKOYTCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3S/c1-12-16(27-18(20-12)23-8-10-26-11-9-23)17(25)22-21-15(24)7-6-13-4-2-3-5-14(13)19/h2-5H,6-11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide?
N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide has a molecular weight of 453.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-bromophenyl)propanoyl]-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbohydrazide is sourced from PubChem (CID 55821814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).