N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C17H18N4O3S — CID 42570835

IUPACN-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCCCO
InChIInChI=1S/C17H18N4O3S/c22-9-3-6-18-15(23)11-19-16(24)12-4-5-13-14(10-12)25-17(20-13)21-7-1-2-8-21/h1-2,4-5,7-8,10,22H,3,6,9,11H2,(H,18,23)(H,19,24)
InChIKeyBQRMVGLFLJKLBX-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.32
Rot. Bonds7

About N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 42570835) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID42570835
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC NameN-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCCCO
InChIInChI=1S/C17H18N4O3S/c22-9-3-6-18-15(23)11-19-16(24)12-4-5-13-14(10-12)25-17(20-13)21-7-1-2-8-21/h1-2,4-5,7-8,10,22H,3,6,9,11H2,(H,18,23)(H,19,24)
InChIKeyBQRMVGLFLJKLBX-UHFFFAOYSA-N
XLogP1.32
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42569490
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42580528
N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535341
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 74662376
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535829
N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39033471
N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51809095
N-[(2S)-1-[2-(2-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39335843
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39032938
N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 41091056
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 59797488

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 42570835) is N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is BQRMVGLFLJKLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c22-9-3-6-18-15(23)11-19-16(24)12-4-5-13-14(10-12)25-17(20-13)21-7-1-2-8-21/h1-2,4-5,7-8,10,22H,3,6,9,11H2,(H,18,23)(H,19,24).
What are the key properties of N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42570835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).