2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide

C21H25N3O3S — CID 97029603

IUPAC2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide
SMILESCCOCCCn1c(NC(=O)C[C@H]2OCCc3ccsc32)nc2ccccc21
InChIInChI=1S/C21H25N3O3S/c1-2-26-11-5-10-24-17-7-4-3-6-16(17)22-21(24)23-19(25)14-18-20-15(8-12-27-18)9-13-28-20/h3-4,6-7,9,13,18H,2,5,8,10-12,14H2,1H3,(H,22,23,25)/t18-/m1/s1
InChIKeyRDSNASJTQVJZPI-GOSISDBHSA-N
MW399.52 g/mol
LogP4.17
Rot. Bonds8

About 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide

2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide (PubChem CID 97029603) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide
PubChem CID97029603
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide
SMILESCCOCCCn1c(NC(=O)C[C@H]2OCCc3ccsc32)nc2ccccc21
InChIInChI=1S/C21H25N3O3S/c1-2-26-11-5-10-24-17-7-4-3-6-16(17)22-21(24)23-19(25)14-18-20-15(8-12-27-18)9-13-28-20/h3-4,6-7,9,13,18H,2,5,8,10-12,14H2,1H3,(H,22,23,25)/t18-/m1/s1
InChIKeyRDSNASJTQVJZPI-GOSISDBHSA-N
XLogP4.17
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide
CID 119770786
(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide
CID 120791824
N-[1-(3-ethoxypropyl)benzimidazol-2-yl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119770793
(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120791823
3-amino-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 119770789
2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-N-[2-(5-ethyltetrazol-1-yl)phenyl]acetamide
CID 154838103
4-methoxy-N-(1-propylbenzimidazol-2-yl)butanamide
CID 35280168
2-(1,1-dioxothiolan-3-yl)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 78814283
N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]propanamide
CID 745084
N-[1-(3-ethoxypropyl)benzimidazol-2-yl]-2-phenylethenesulfonamide
CID 72688822
N-(1-propylbenzimidazol-2-yl)nonanamide
CID 162645010
N-[1-(3-ethoxypropyl)benzimidazol-2-yl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 56500209

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide?
The IUPAC name of 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide (CID 97029603) is 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide.
What is the SMILES notation for 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide?
The canonical SMILES for 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide is CCOCCCn1c(NC(=O)C[C@H]2OCCc3ccsc32)nc2ccccc21.
What is the InChIKey of 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide?
The InChIKey is RDSNASJTQVJZPI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-26-11-5-10-24-17-7-4-3-6-16(17)22-21(24)23-19(25)14-18-20-15(8-12-27-18)9-13-28-20/h3-4,6-7,9,13,18H,2,5,8,10-12,14H2,1H3,(H,22,23,25)/t18-/m1/s1.
What are the key properties of 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide?
2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide is sourced from PubChem (CID 97029603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).