5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C21H28N4O3S2 — CID 71467630

IUPAC5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCCCNC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)NO
InChIInChI=1S/C21H28N4O3S2/c26-16(25-28)9-3-1-2-6-12-22-19(27)17-18(13-10-11-13)30-21(24-17)20-23-14-7-4-5-8-15(14)29-20/h13,28H,1-12H2,(H,22,27)(H,25,26)
InChIKeyHEXCVAOOHDWROK-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.21
Rot. Bonds10

About 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71467630) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71467630
Molecular FormulaC21H28N4O3S2
Molecular Weight448.61 g/mol
Exact Mass448.16
IUPAC Name5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCCCNC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)NO
InChIInChI=1S/C21H28N4O3S2/c26-16(25-28)9-3-1-2-6-12-22-19(27)17-18(13-10-11-13)30-21(24-17)20-23-14-7-4-5-8-15(14)29-20/h13,28H,1-12H2,(H,22,27)(H,25,26)
InChIKeyHEXCVAOOHDWROK-UHFFFAOYSA-N
XLogP4.21
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71467630) is 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(CCCCCCNC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)NO.
What is the InChIKey of 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is HEXCVAOOHDWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c26-16(25-28)9-3-1-2-6-12-22-19(27)17-18(13-10-11-13)30-21(24-17)20-23-14-7-4-5-8-15(14)29-20/h13,28H,1-12H2,(H,22,27)(H,25,26).
What are the key properties of 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71467630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).