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

C21H29N3O3S2 — CID 123626845

IUPAC5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC1=C(C)C(C)CC=C(c2nc(C(=O)NCCCCC(=O)NO)c(C3CC3)s2)S1
InChIInChI=1S/C21H29N3O3S2/c1-12-7-10-16(28-14(3)13(12)2)21-23-18(19(29-21)15-8-9-15)20(26)22-11-5-4-6-17(25)24-27/h10,12,15,27H,4-9,11H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyVNMLJGHMWJMYHF-UHFFFAOYSA-N
MW435.62 g/mol
LogP4.83
Rot. Bonds8

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

5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 123626845) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID123626845
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC Name5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC1=C(C)C(C)CC=C(c2nc(C(=O)NCCCCC(=O)NO)c(C3CC3)s2)S1
InChIInChI=1S/C21H29N3O3S2/c1-12-7-10-16(28-14(3)13(12)2)21-23-18(19(29-21)15-8-9-15)20(26)22-11-5-4-6-17(25)24-27/h10,12,15,27H,4-9,11H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyVNMLJGHMWJMYHF-UHFFFAOYSA-N
XLogP4.83
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide (CID 123626845) is 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide is CC1=C(C)C(C)CC=C(c2nc(C(=O)NCCCCC(=O)NO)c(C3CC3)s2)S1.
What is the InChIKey of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is VNMLJGHMWJMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-12-7-10-16(28-14(3)13(12)2)21-23-18(19(29-21)15-8-9-15)20(26)22-11-5-4-6-17(25)24-27/h10,12,15,27H,4-9,11H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 435.62 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5,6,7-trimethyl-4,5-dihydrothiepin-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123626845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).