N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide

C17H15N3OS — CID 25324948

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H15N3OS/c21-17(11-5-6-14-15(9-11)19-10-18-14)20-13-7-8-22-16-4-2-1-3-12(13)16/h1-6,9-10,13H,7-8H2,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyRJPFFCPDINTWER-CYBMUJFWSA-N
MW309.39 g/mol
LogP3.53
Rot. Bonds2

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 25324948) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
PubChem CID25324948
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H15N3OS/c21-17(11-5-6-14-15(9-11)19-10-18-14)20-13-7-8-22-16-4-2-1-3-12(13)16/h1-6,9-10,13H,7-8H2,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyRJPFFCPDINTWER-CYBMUJFWSA-N
XLogP3.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3H-benzimidazole-5-carboxamide
CID 47017686
N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 27646859
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3H-benzimidazole-5-carboxamide
CID 60735715
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-fluoropyridine-4-carboxamide
CID 61292904
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
CID 43697769
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide
CID 9118142
N-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3H-benzimidazole-5-carboxamide
CID 91394335
N-[2-(hydroxymethyl)cyclopentyl]-3H-benzimidazole-5-carboxamide
CID 103856996
4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide
CID 24616454
N-(3-aminocyclobutyl)-3H-benzimidazole-5-carboxamide
CID 43594956
N-(3-methylcyclopentyl)-3H-benzimidazole-5-carboxamide
CID 114549479

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide (CID 25324948) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide is O=C(N[C@@H]1CCSc2ccccc21)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is RJPFFCPDINTWER-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15N3OS/c21-17(11-5-6-14-15(9-11)19-10-18-14)20-13-7-8-22-16-4-2-1-3-12(13)16/h1-6,9-10,13H,7-8H2,(H,18,19)(H,20,21)/t13-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25324948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).