N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide

C19H25N3O3S — CID 87680112

IUPACN-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
SMILESCCCC[C@@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H25N3O3S/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyJOZCPENRKKVLAR-HOCLYGCPSA-N
MW375.49 g/mol
LogP3.61
Rot. Bonds8

About N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide

N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide (PubChem CID 87680112) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
PubChem CID87680112
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
SMILESCCCC[C@@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H25N3O3S/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyJOZCPENRKKVLAR-HOCLYGCPSA-N
XLogP3.61
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]heptyl]-N-hydroxyformamide
CID 75073607
butyl (2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carboxylate
CID 95724560
N-[(2R)-2-[(2S)-2-(6-chloro-1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016170
3-amino-1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502466
N-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87681024
N-[(2S)-2-[(2S)-2-(6-amino-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87682944
N-[2-[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87682953
N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016155
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
N-hydroxy-N-[2-[(2S)-2-(6-nitro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 143500352
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
(Z)-2-amino-3-[amino-[1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]prop-2-enal
CID 170582543

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide (CID 87680112) is N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide is CCCC[C@@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide?
The InChIKey is JOZCPENRKKVLAR-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide?
N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide has a molecular weight of 375.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide is sourced from PubChem (CID 87680112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).