N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide

C24H29N5O4S — CID 87998882

IUPACN-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc2ccccc2n1Cc1nc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@H]2C(=O)NO)cs1
InChIInChI=1S/C24H29N5O4S/c1-14(2)21-26-16-6-3-4-7-19(16)29(21)12-20-25-18(13-34-20)23(31)27-17-11-24(8-5-9-33-24)10-15(17)22(30)28-32/h3-4,6-7,13-15,17,32H,5,8-12H2,1-2H3,(H,27,31)(H,28,30)/t15-,17-,24-/m1/s1
InChIKeyJPGXFDHDCIKHDN-PNIPZHNDSA-N
MW483.59 g/mol
LogP3.23
Rot. Bonds6

About N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide

N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 87998882) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID87998882
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC NameN-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc2ccccc2n1Cc1nc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@H]2C(=O)NO)cs1
InChIInChI=1S/C24H29N5O4S/c1-14(2)21-26-16-6-3-4-7-19(16)29(21)12-20-25-18(13-34-20)23(31)27-17-11-24(8-5-9-33-24)10-15(17)22(30)28-32/h3-4,6-7,13-15,17,32H,5,8-12H2,1-2H3,(H,27,31)(H,28,30)/t15-,17-,24-/m1/s1
InChIKeyJPGXFDHDCIKHDN-PNIPZHNDSA-N
XLogP3.23
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide (CID 87998882) is N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide is CC(C)c1nc2ccccc2n1Cc1nc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@H]2C(=O)NO)cs1.
What is the InChIKey of N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JPGXFDHDCIKHDN-PNIPZHNDSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-14(2)21-26-16-6-3-4-7-19(16)29(21)12-20-25-18(13-34-20)23(31)27-17-11-24(8-5-9-33-24)10-15(17)22(30)28-32/h3-4,6-7,13-15,17,32H,5,8-12H2,1-2H3,(H,27,31)(H,28,30)/t15-,17-,24-/m1/s1.
What are the key properties of N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide?
N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,7R,8R)-7-(hydroxycarbamoyl)-1-oxaspiro[4.4]nonan-8-yl]-2-[(2-propan-2-ylbenzimidazol-1-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87998882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).