N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

C26H29N7OS — CID 138961953

IUPACN-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccs4)cccc3[nH]2)c1
InChIInChI=1S/C26H29N7OS/c1-2-5-23(34)29-16-10-15(12-27-13-16)20-11-18-21(14-28-20)32-33-25(18)26-30-19-7-3-6-17(24(19)31-26)22-8-4-9-35-22/h3-4,6-10,12-13,18,20-21,25,28,32-33H,2,5,11,14H2,1H3,(H,29,34)(H,30,31)
InChIKeyBECJGSGEVFTIMZ-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.29
Rot. Bonds6

About N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide

N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 138961953) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound NameN-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID138961953
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC NameN-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccs4)cccc3[nH]2)c1
InChIInChI=1S/C26H29N7OS/c1-2-5-23(34)29-16-10-15(12-27-13-16)20-11-18-21(14-28-20)32-33-25(18)26-30-19-7-3-6-17(24(19)31-26)22-8-4-9-35-22/h3-4,6-10,12-13,18,20-21,25,28,32-33H,2,5,11,14H2,1H3,(H,29,34)(H,30,31)
InChIKeyBECJGSGEVFTIMZ-UHFFFAOYSA-N
XLogP4.29
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 138961953) is N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccs4)cccc3[nH]2)c1.
What is the InChIKey of N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is BECJGSGEVFTIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-2-5-23(34)29-16-10-15(12-27-13-16)20-11-18-21(14-28-20)32-33-25(18)26-30-19-7-3-6-17(24(19)31-26)22-8-4-9-35-22/h3-4,6-10,12-13,18,20-21,25,28,32-33H,2,5,11,14H2,1H3,(H,29,34)(H,30,31).
What are the key properties of N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?
N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 487.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 138961953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).