N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C18H24N4O3S — CID 22888610

IUPACN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESNCCCCC(NC(=O)C1CC(O)CN1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C18H24N4O3S/c19-8-4-3-6-13(21-17(25)14-9-11(23)10-20-14)16(24)18-22-12-5-1-2-7-15(12)26-18/h1-2,5,7,11,13-14,20,23H,3-4,6,8-10,19H2,(H,21,25)
InChIKeyVHMNTOZELNCNMV-UHFFFAOYSA-N
MW376.48 g/mol
LogP0.82
Rot. Bonds8

About N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 22888610) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID22888610
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESNCCCCC(NC(=O)C1CC(O)CN1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C18H24N4O3S/c19-8-4-3-6-13(21-17(25)14-9-11(23)10-20-14)16(24)18-22-12-5-1-2-7-15(12)26-18/h1-2,5,7,11,13-14,20,23H,3-4,6,8-10,19H2,(H,21,25)
InChIKeyVHMNTOZELNCNMV-UHFFFAOYSA-N
XLogP0.82
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxolane-2-carboxamide
CID 121280095
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;ethane
CID 145061321
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154956702
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 22888620
N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 121262707
actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
CID 22888603
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-methoxycyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 121250185
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid
CID 121250154
2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 57260545
(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 157192019

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 22888610) is N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is NCCCCC(NC(=O)C1CC(O)CN1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is VHMNTOZELNCNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c19-8-4-3-6-13(21-17(25)14-9-11(23)10-20-14)16(24)18-22-12-5-1-2-7-15(12)26-18/h1-2,5,7,11,13-14,20,23H,3-4,6,8-10,19H2,(H,21,25).
What are the key properties of N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 22888610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).