N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

C26H29N5O3S — CID 112766996

IUPACN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCC1CCCCC12NC(=O)N(CC(=O)Nc1sc3c(c1-c1nc4ccccc4[nH]1)CCCC3)C2=O
InChIInChI=1S/C26H29N5O3S/c1-15-8-6-7-13-26(15)24(33)31(25(34)30-26)14-20(32)29-23-21(16-9-2-5-12-19(16)35-23)22-27-17-10-3-4-11-18(17)28-22/h3-4,10-11,15H,2,5-9,12-14H2,1H3,(H,27,28)(H,29,32)(H,30,34)
InChIKeyHLVOPLXDUGBDFG-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.61
Rot. Bonds4

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 112766996) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
PubChem CID112766996
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
SMILESCC1CCCCC12NC(=O)N(CC(=O)Nc1sc3c(c1-c1nc4ccccc4[nH]1)CCCC3)C2=O
InChIInChI=1S/C26H29N5O3S/c1-15-8-6-7-13-26(15)24(33)31(25(34)30-26)14-20(32)29-23-21(16-9-2-5-12-19(16)35-23)22-27-17-10-3-4-11-18(17)28-22/h3-4,10-11,15H,2,5-9,12-14H2,1H3,(H,27,28)(H,29,32)(H,30,34)
InChIKeyHLVOPLXDUGBDFG-UHFFFAOYSA-N
XLogP4.61
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 112766996) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is CC1CCCCC12NC(=O)N(CC(=O)Nc1sc3c(c1-c1nc4ccccc4[nH]1)CCCC3)C2=O.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is HLVOPLXDUGBDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-15-8-6-7-13-26(15)24(33)31(25(34)30-26)14-20(32)29-23-21(16-9-2-5-12-19(16)35-23)22-27-17-10-3-4-11-18(17)28-22/h3-4,10-11,15H,2,5-9,12-14H2,1H3,(H,27,28)(H,29,32)(H,30,34).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 491.62 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 112766996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).