N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide

C18H30N4O3S2 — CID 123383453

IUPACN-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide
SMILESCCCNC(C=S)c1nc(C(=O)NCCCCC(=O)NO)c(CC(C)C)s1
InChIInChI=1S/C18H30N4O3S2/c1-4-8-19-13(11-26)18-21-16(14(27-18)10-12(2)3)17(24)20-9-6-5-7-15(23)22-25/h11-13,19,25H,4-10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeySAKWPPFVDZCZFQ-UHFFFAOYSA-N
MW414.60 g/mol
LogP2.79
Rot. Bonds13

About N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide

N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide (PubChem CID 123383453) has the molecular formula C18H30N4O3S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide
PubChem CID123383453
Molecular FormulaC18H30N4O3S2
Molecular Weight414.60 g/mol
Exact Mass414.18
IUPAC NameN-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide
SMILESCCCNC(C=S)c1nc(C(=O)NCCCCC(=O)NO)c(CC(C)C)s1
InChIInChI=1S/C18H30N4O3S2/c1-4-8-19-13(11-26)18-21-16(14(27-18)10-12(2)3)17(24)20-9-6-5-7-15(23)22-25/h11-13,19,25H,4-10H2,1-3H3,(H,20,24)(H,22,23)
InChIKeySAKWPPFVDZCZFQ-UHFFFAOYSA-N
XLogP2.79
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide (CID 123383453) is N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide is CCCNC(C=S)c1nc(C(=O)NCCCCC(=O)NO)c(CC(C)C)s1.
What is the InChIKey of N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SAKWPPFVDZCZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S2/c1-4-8-19-13(11-26)18-21-16(14(27-18)10-12(2)3)17(24)20-9-6-5-7-15(23)22-25/h11-13,19,25H,4-10H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide?
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 414.60 g/mol, XLogP of 2.79, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-[1-(propylamino)-2-sulfanylideneethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123383453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).