N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide

C22H21ClN8O4 — CID 58207372

IUPACN-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
SMILESCc1cc(C(=O)N[C@@H](COc2nn[nH]n2)c2nc3ccc(Cl)cc3[nH]2)ccc1N1CCOCC1=O
InChIInChI=1S/C22H21ClN8O4/c1-12-8-13(2-5-18(12)31-6-7-34-11-19(31)32)21(33)26-17(10-35-22-27-29-30-28-22)20-24-15-4-3-14(23)9-16(15)25-20/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,24,25)(H,26,33)(H,27,28,29,30)/t17-/m0/s1
InChIKeyZLPJNRMOOVBMOS-KRWDZBQOSA-N
MW496.92 g/mol
LogP1.95
Rot. Bonds7

About N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide

N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide (PubChem CID 58207372) has the molecular formula C22H21ClN8O4 and a molecular weight of 496.92 g/mol. Its IUPAC name is N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
PubChem CID58207372
Molecular FormulaC22H21ClN8O4
Molecular Weight496.92 g/mol
Exact Mass496.14
IUPAC NameN-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
SMILESCc1cc(C(=O)N[C@@H](COc2nn[nH]n2)c2nc3ccc(Cl)cc3[nH]2)ccc1N1CCOCC1=O
InChIInChI=1S/C22H21ClN8O4/c1-12-8-13(2-5-18(12)31-6-7-34-11-19(31)32)21(33)26-17(10-35-22-27-29-30-28-22)20-24-15-4-3-14(23)9-16(15)25-20/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,24,25)(H,26,33)(H,27,28,29,30)/t17-/m0/s1
InChIKeyZLPJNRMOOVBMOS-KRWDZBQOSA-N
XLogP1.95
TPSA151.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?
The IUPAC name of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide (CID 58207372) is N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?
The canonical SMILES for N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide is Cc1cc(C(=O)N[C@@H](COc2nn[nH]n2)c2nc3ccc(Cl)cc3[nH]2)ccc1N1CCOCC1=O.
What is the InChIKey of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?
The InChIKey is ZLPJNRMOOVBMOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClN8O4/c1-12-8-13(2-5-18(12)31-6-7-34-11-19(31)32)21(33)26-17(10-35-22-27-29-30-28-22)20-24-15-4-3-14(23)9-16(15)25-20/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,24,25)(H,26,33)(H,27,28,29,30)/t17-/m0/s1.
What are the key properties of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide has a molecular weight of 496.92 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide is sourced from PubChem (CID 58207372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).