N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide

C26H21N5O2S — CID 117086818

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(-c3ccc(C(=O)NC4CC4)cc3)sc2c1
InChIInChI=1S/C26H21N5O2S/c32-24(27-14-23-29-19-3-1-2-4-20(19)30-23)17-9-12-21-22(13-17)34-26(31-21)16-7-5-15(6-8-16)25(33)28-18-10-11-18/h1-9,12-13,18H,10-11,14H2,(H,27,32)(H,28,33)(H,29,30)
InChIKeyMYCFYDNYSPKARY-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.66
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 117086818) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID117086818
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(-c3ccc(C(=O)NC4CC4)cc3)sc2c1
InChIInChI=1S/C26H21N5O2S/c32-24(27-14-23-29-19-3-1-2-4-20(19)30-23)17-9-12-21-22(13-17)34-26(31-21)16-7-5-15(6-8-16)25(33)28-18-10-11-18/h1-9,12-13,18H,10-11,14H2,(H,27,32)(H,28,33)(H,29,30)
InChIKeyMYCFYDNYSPKARY-UHFFFAOYSA-N
XLogP4.66
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 117092012
2-anilino-N-(1H-benzimidazol-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 117093180
N-(1H-benzimidazol-2-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 21008804
N-(1H-benzimidazol-2-ylmethyl)-3-(cyclopropylsulfamoyl)benzamide
CID 18105121
N-(1H-benzimidazol-2-ylmethyl)-6-(cyclopropylamino)pyridine-3-carboxamide
CID 71937473
N-(1H-benzimidazol-2-ylmethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094575
4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methoxy-1,3,5-triazin-2-yl]-N-cyclopropylbenzamide
CID 117082126
N-(1H-benzimidazol-2-ylmethyl)-2,3-diethylquinoxaline-6-carboxamide
CID 21008774
4-[2-(1H-benzimidazol-2-yl)ethyl]-N-cyclohexylbenzamide
CID 50789505
N-(1H-benzimidazol-2-ylmethyl)-3-fluoro-4-methylbenzamide
CID 18105208
N-benzyl-2-[(4-hydroxycyclohexyl)amino]-1,3-benzothiazole-6-carboxamide
CID 117091557
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide (CID 117086818) is N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide is O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(-c3ccc(C(=O)NC4CC4)cc3)sc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is MYCFYDNYSPKARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c32-24(27-14-23-29-19-3-1-2-4-20(19)30-23)17-9-12-21-22(13-17)34-26(31-21)16-7-5-15(6-8-16)25(33)28-18-10-11-18/h1-9,12-13,18H,10-11,14H2,(H,27,32)(H,28,33)(H,29,30).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117086818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).