N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide

C18H20ClN3O3S — CID 135427816

IUPACN-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide
SMILESO=C(NC(=NO)c1ccccc1OCc1cnc(Cl)s1)C1CCCCC1
InChIInChI=1S/C18H20ClN3O3S/c19-18-20-10-13(26-18)11-25-15-9-5-4-8-14(15)16(22-24)21-17(23)12-6-2-1-3-7-12/h4-5,8-10,12,24H,1-3,6-7,11H2,(H,21,22,23)
InChIKeyDKXWNVDTDDLNAI-UHFFFAOYSA-N
MW393.90 g/mol
LogP4.21
Rot. Bonds5

About N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide

N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide (PubChem CID 135427816) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide
PubChem CID135427816
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC NameN-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide
SMILESO=C(NC(=NO)c1ccccc1OCc1cnc(Cl)s1)C1CCCCC1
InChIInChI=1S/C18H20ClN3O3S/c19-18-20-10-13(26-18)11-25-15-9-5-4-8-14(15)16(22-24)21-17(23)12-6-2-1-3-7-12/h4-5,8-10,12,24H,1-3,6-7,11H2,(H,21,22,23)
InChIKeyDKXWNVDTDDLNAI-UHFFFAOYSA-N
XLogP4.21
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide?
The IUPAC name of N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide (CID 135427816) is N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide?
The canonical SMILES for N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide is O=C(NC(=NO)c1ccccc1OCc1cnc(Cl)s1)C1CCCCC1.
What is the InChIKey of N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide?
The InChIKey is DKXWNVDTDDLNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c19-18-20-10-13(26-18)11-25-15-9-5-4-8-14(15)16(22-24)21-17(23)12-6-2-1-3-7-12/h4-5,8-10,12,24H,1-3,6-7,11H2,(H,21,22,23).
What are the key properties of N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide?
N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide has a molecular weight of 393.90 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-N-hydroxycarbonimidoyl]cyclohexanecarboxamide is sourced from PubChem (CID 135427816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).