N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide

C23H24N6O2S — CID 117094575

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1
InChIInChI=1S/C23H24N6O2S/c30-21-7-3-11-29(21)12-4-10-24-23-28-18-9-8-15(13-19(18)32-23)22(31)25-14-20-26-16-5-1-2-6-17(16)27-20/h1-2,5-6,8-9,13H,3-4,7,10-12,14H2,(H,24,28)(H,25,31)(H,26,27)
InChIKeyUPZLCZKGQHHFBH-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.53
Rot. Bonds8

About N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide (PubChem CID 117094575) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
PubChem CID117094575
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1
InChIInChI=1S/C23H24N6O2S/c30-21-7-3-11-29(21)12-4-10-24-23-28-18-9-8-15(13-19(18)32-23)22(31)25-14-20-26-16-5-1-2-6-17(16)27-20/h1-2,5-6,8-9,13H,3-4,7,10-12,14H2,(H,24,28)(H,25,31)(H,26,27)
InChIKeyUPZLCZKGQHHFBH-UHFFFAOYSA-N
XLogP3.53
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide (CID 117094575) is N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(NCCCN3CCCC3=O)sc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is UPZLCZKGQHHFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c30-21-7-3-11-29(21)12-4-10-24-23-28-18-9-8-15(13-19(18)32-23)22(31)25-14-20-26-16-5-1-2-6-17(16)27-20/h1-2,5-6,8-9,13H,3-4,7,10-12,14H2,(H,24,28)(H,25,31)(H,26,27).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117094575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).