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

C19H24N4O3S2 — CID 71468529

IUPAC5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCNC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)NO
InChIInChI=1S/C19H24N4O3S2/c24-14(23-26)7-3-4-10-20-17(25)15-16(11-8-9-11)28-19(22-15)18-21-12-5-1-2-6-13(12)27-18/h11,26H,1-10H2,(H,20,25)(H,23,24)
InChIKeyCKRCNPDAGUPKAN-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.43
Rot. Bonds8

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

5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71468529) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71468529
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCNC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)NO
InChIInChI=1S/C19H24N4O3S2/c24-14(23-26)7-3-4-10-20-17(25)15-16(11-8-9-11)28-19(22-15)18-21-12-5-1-2-6-13(12)27-18/h11,26H,1-10H2,(H,20,25)(H,23,24)
InChIKeyCKRCNPDAGUPKAN-UHFFFAOYSA-N
XLogP3.43
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.43
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-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71468529) is 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-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-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(CCCCNC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)NO.
What is the InChIKey of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CKRCNPDAGUPKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c24-14(23-26)7-3-4-10-20-17(25)15-16(11-8-9-11)28-19(22-15)18-21-12-5-1-2-6-13(12)27-18/h11,26H,1-10H2,(H,20,25)(H,23,24).
What are the key properties of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71468529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).