N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride

C22H21ClN6O2S — CID 70103788

IUPACN-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1ccc2nc(-c3csc(NC(=O)c4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C22H20N6O2S.ClH/c23-18(24)8-9-25-21(29)14-6-7-16-17(10-14)27-20(26-16)15-11-19(31-12-15)28-22(30)13-4-2-1-3-5-13;/h1-7,10-12H,8-9H2,(H3,23,24)(H,25,29)(H,26,27)(H,28,30);1H
InChIKeyHAYYGOUKHUNDMS-UHFFFAOYSA-N
MW468.97 g/mol
LogP4.02
Rot. Bonds7

About N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride

N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride (PubChem CID 70103788) has the molecular formula C22H21ClN6O2S and a molecular weight of 468.97 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride
PubChem CID70103788
Molecular FormulaC22H21ClN6O2S
Molecular Weight468.97 g/mol
Exact Mass468.11
IUPAC NameN-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)CCNC(=O)c1ccc2nc(-c3csc(NC(=O)c4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C22H20N6O2S.ClH/c23-18(24)8-9-25-21(29)14-6-7-16-17(10-14)27-20(26-16)15-11-19(31-12-15)28-22(30)13-4-2-1-3-5-13;/h1-7,10-12H,8-9H2,(H3,23,24)(H,25,29)(H,26,27)(H,28,30);1H
InChIKeyHAYYGOUKHUNDMS-UHFFFAOYSA-N
XLogP4.02
TPSA136.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
N-[3-(dimethylamino)propyl]-2-(2-phenyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxamide
CID 14903288
4-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)benzamide
CID 100577407
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
2-phenyl-N-(pyridin-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110766091
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216
2-(4-benzamidophenyl)-N-cyclohexyl-3H-benzimidazole-5-carboxamide
CID 10274855
N-(3-anilino-3-oxopropyl)-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
CID 74240019
3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921192
(1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172977651
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride (CID 70103788) is N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride is Cl.[H]/N=C(\N)CCNC(=O)c1ccc2nc(-c3csc(NC(=O)c4ccccc4)c3)[nH]c2c1.
What is the InChIKey of N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride?
The InChIKey is HAYYGOUKHUNDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S.ClH/c23-18(24)8-9-25-21(29)14-6-7-16-17(10-14)27-20(26-16)15-11-19(31-12-15)28-22(30)13-4-2-1-3-5-13;/h1-7,10-12H,8-9H2,(H3,23,24)(H,25,29)(H,26,27)(H,28,30);1H.
What are the key properties of N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride?
N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 468.97 g/mol, XLogP of 4.02, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-iminopropyl)-2-(5-benzamidothiophen-3-yl)-3H-benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 70103788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).