2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide

C19H19N5O2S — CID 175189362

IUPAC2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CC3(CN(Cc4cc5ccccc5s4)C3)C2)nc1
InChIInChI=1S/C19H19N5O2S/c25-17(22-26)14-6-20-18(21-7-14)24-11-19(12-24)9-23(10-19)8-15-5-13-3-1-2-4-16(13)27-15/h1-7,26H,8-12H2,(H,22,25)
InChIKeyLDYXAHAEHRUOSI-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.13
Rot. Bonds4

About 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide

2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 175189362) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID175189362
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CC3(CN(Cc4cc5ccccc5s4)C3)C2)nc1
InChIInChI=1S/C19H19N5O2S/c25-17(22-26)14-6-20-18(21-7-14)24-11-19(12-24)9-23(10-19)8-15-5-13-3-1-2-4-16(13)27-15/h1-7,26H,8-12H2,(H,22,25)
InChIKeyLDYXAHAEHRUOSI-UHFFFAOYSA-N
XLogP2.13
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide (CID 175189362) is 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CC3(CN(Cc4cc5ccccc5s4)C3)C2)nc1.
What is the InChIKey of 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is LDYXAHAEHRUOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c25-17(22-26)14-6-20-18(21-7-14)24-11-19(12-24)9-23(10-19)8-15-5-13-3-1-2-4-16(13)27-15/h1-7,26H,8-12H2,(H,22,25).
What are the key properties of 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzothiophen-2-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 175189362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).