2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide

C22H24N6OS — CID 86892404

IUPAC2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2ccccc2s1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H24N6OS/c1-15(20(29)26-22-25-18-9-4-5-10-19(18)30-22)27-11-6-12-28(14-13-27)21-23-16-7-2-3-8-17(16)24-21/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,24)(H,25,26,29)
InChIKeyMQHOUONOQCXABQ-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.71
Rot. Bonds4

About 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide

2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide (PubChem CID 86892404) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide
PubChem CID86892404
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2ccccc2s1)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H24N6OS/c1-15(20(29)26-22-25-18-9-4-5-10-19(18)30-22)27-11-6-12-28(14-13-27)21-23-16-7-2-3-8-17(16)24-21/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,24)(H,25,26,29)
InChIKeyMQHOUONOQCXABQ-UHFFFAOYSA-N
XLogP3.71
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide
CID 95238276
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CID 50875700
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 86885539
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 86885538
N-(1,3-benzothiazol-2-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propanamide
CID 55830652
N-(1,3-benzothiazol-2-yl)-2-(2-methylmorpholin-4-yl)propanamide
CID 60507938
N-(1,3-benzothiazol-2-yl)-2-(4-benzylsulfonylpiperazin-1-yl)propanamide
CID 60501385
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
N-(1,3-benzothiazol-2-yl)-2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]propanamide
CID 119038988
N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide
CID 126824242
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 86885522

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide (CID 86892404) is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide is CC(C(=O)Nc1nc2ccccc2s1)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide?
The InChIKey is MQHOUONOQCXABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-15(20(29)26-22-25-18-9-4-5-10-19(18)30-22)27-11-6-12-28(14-13-27)21-23-16-7-2-3-8-17(16)24-21/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,24)(H,25,26,29).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide?
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide has a molecular weight of 420.54 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 86892404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).