N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid

C28H31N5O9S — CID 67895676

IUPACN-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3cscn3)C2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C24H27N5OS.2C2H2O4/c1-30-21-8-6-18(7-9-21)10-12-28-13-11-19(14-28)26-24-27-22-4-2-3-5-23(22)29(24)15-20-16-31-17-25-20;2*3-1(4)2(5)6/h2-9,16-17,19H,10-15H2,1H3,(H,26,27);2*(H,3,4)(H,5,6)
InChIKeyRDHPXQZALJQWCC-UHFFFAOYSA-N
MW613.65 g/mol
LogP2.59
Rot. Bonds8

About N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid

N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid (PubChem CID 67895676) has the molecular formula C28H31N5O9S and a molecular weight of 613.65 g/mol. Its IUPAC name is N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid
PubChem CID67895676
Molecular FormulaC28H31N5O9S
Molecular Weight613.65 g/mol
Exact Mass613.18
IUPAC NameN-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid
SMILESCOc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3cscn3)C2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C24H27N5OS.2C2H2O4/c1-30-21-8-6-18(7-9-21)10-12-28-13-11-19(14-28)26-24-27-22-4-2-3-5-23(22)29(24)15-20-16-31-17-25-20;2*3-1(4)2(5)6/h2-9,16-17,19H,10-15H2,1H3,(H,26,27);2*(H,3,4)(H,5,6)
InChIKeyRDHPXQZALJQWCC-UHFFFAOYSA-N
XLogP2.59
TPSA204.41 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.65
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate
CID 54560820
N-pyrrolidin-3-yl-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine
CID 15037377
1-[(4-fluorophenyl)methyl]-N-[1-[3-(4-methoxyphenoxy)propyl]piperidin-4-yl]benzimidazol-2-amine
CID 12891548
1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260437
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260440
1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-prop-2-enoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260504
2-methyl-3-[2-[3-[[3-(1,3-thiazol-4-ylmethyl)imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 15037404
1-(pyridin-2-ylmethyl)-N-[1-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidin-3-yl]benzimidazol-2-amine
CID 15037489
bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid
CID 67895703
1-[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-3-methylsulfanylurea
CID 88609606
[1-methoxy-1-oxo-3-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propan-2-yl]carbamic acid
CID 22343520
[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 164611895

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid?
The IUPAC name of N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid (CID 67895676) is N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid.
What is the SMILES notation for N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid?
The canonical SMILES for N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid is COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3cscn3)C2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid?
The InChIKey is RDHPXQZALJQWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS.2C2H2O4/c1-30-21-8-6-18(7-9-21)10-12-28-13-11-19(14-28)26-24-27-22-4-2-3-5-23(22)29(24)15-20-16-31-17-25-20;2*3-1(4)2(5)6/h2-9,16-17,19H,10-15H2,1H3,(H,26,27);2*(H,3,4)(H,5,6).
What are the key properties of N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid?
N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid has a molecular weight of 613.65 g/mol, XLogP of 2.59, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]-1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-amine;oxalic acid is sourced from PubChem (CID 67895676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).