N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide

C23H27N5O2S — CID 123602852

IUPACN-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide
SMILESC=S1(=C)CCC(NCc2ccc(-c3ccc(-n4nccn4)cc3)cc2)(C(=O)NO)CC1
InChIInChI=1S/C23H27N5O2S/c1-31(2)15-11-23(12-16-31,22(29)27-30)24-17-18-3-5-19(6-4-18)20-7-9-21(10-8-20)28-25-13-14-26-28/h3-10,13-14,24,30H,1-2,11-12,15-17H2,(H,27,29)
InChIKeyFXLHHLSYUDDLNB-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.73
Rot. Bonds6

About N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide

N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide (PubChem CID 123602852) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide
PubChem CID123602852
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide
SMILESC=S1(=C)CCC(NCc2ccc(-c3ccc(-n4nccn4)cc3)cc2)(C(=O)NO)CC1
InChIInChI=1S/C23H27N5O2S/c1-31(2)15-11-23(12-16-31,22(29)27-30)24-17-18-3-5-19(6-4-18)20-7-9-21(10-8-20)28-25-13-14-26-28/h3-10,13-14,24,30H,1-2,11-12,15-17H2,(H,27,29)
InChIKeyFXLHHLSYUDDLNB-UHFFFAOYSA-N
XLogP2.73
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide?
The IUPAC name of N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide (CID 123602852) is N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide.
What is the SMILES notation for N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide?
The canonical SMILES for N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide is C=S1(=C)CCC(NCc2ccc(-c3ccc(-n4nccn4)cc3)cc2)(C(=O)NO)CC1.
What is the InChIKey of N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide?
The InChIKey is FXLHHLSYUDDLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-31(2)15-11-23(12-16-31,22(29)27-30)24-17-18-3-5-19(6-4-18)20-7-9-21(10-8-20)28-25-13-14-26-28/h3-10,13-14,24,30H,1-2,11-12,15-17H2,(H,27,29).
What are the key properties of N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide?
N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1,1-dimethylidene-4-[[4-[4-(triazol-2-yl)phenyl]phenyl]methylamino]thiane-4-carboxamide is sourced from PubChem (CID 123602852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).